Gaussian 16 GINC-HAMILTON33 ALCAMI Optimization flupyrsulfuron-methyl-Na CONF3 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 119 119 774 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C15H14F3N5O7S)] C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 451.2500095999998 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7969,.8417,1.2691;1.1334,-1.3499,-2.1919;1.3367,-2.8865,-.7009;.4614,-3.3542,-2.6135;-2.9402,1.6664,.9802;-1.4174,.4841,2.6169;-4.1999,-.6378,1.9949;-5.5075,-1.0577,.2196;-1.2056,1.8191,-1.4976;5.5527,1.6662,-1.447;3.4393,.7238,2.5792;-.8156,-1.0495,-.2773;-.4218,1.5141,.6272;1.0198,1.9402,-1.1477;3.2821,1.8062,-1.2975;2.2147,1.3337,.7524;-1.9406,-.6725,.2739;-3.1553,-1.3182,.0535;-.8164,-2.0713,-1.1137;-3.1523,-2.3612,-.8589;-1.9674,-2.7542,-1.4606;-4.4331,-.9744,.742;.5434,-2.4199,-1.6641;-.2882,1.7561,-.724;2.2179,1.6773,-.5254;4.451,1.5582,-.7266;3.3942,1.0814,1.31;4.5824,1.1813,.6055;-5.2858,-.1164,2.7541;5.4344,2.0278,-2.8139;2.2213,.6043,3.3018;-4.0804,-2.8663,-1.0907;-1.9547,-3.5654,-2.1731;1.0997,2.1506,-2.1313;5.5409,.9779,1.0574;-5.6889,.7812,2.287;-6.0797,-.8539,2.8668;-4.8711,.1328,3.7257;4.9831,3.0128,-2.9349;4.8428,1.3032,-3.374;6.4497,2.0442,-3.2011;2.5054,.3048,4.3067;1.6818,1.551,3.3511;1.5645,-.1546,2.875;.4516,1.321,1.1337; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478472/Gau-3426979.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478472/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flupyrsulfuron-methyl-Na CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.439 1.4452 1.6598 1.8176 1.3311 1.3322 1.3346 1.3181 1.4238 1.1976 1.2017 1.3207 1.4189 1.3194 1.4212 1.3083 1.3204 1.3792 1.0279 1.3872 1.3754 1.009 1.3211 1.3243 1.3232 1.3288 1.3932 1.3858 1.4916 1.3826 1.5077 1.3858 1.0818 1.0798 1.3906 1.385 1.079 1.0892 1.0895 1.0853 1.0903 1.0903 1.0867 1.0864 1.0908 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 122.5243 110.3887 107.7428 104.0818 108.9832 101.0271 117.7411 118.4737 118.8567 119.2987 122.0199 115.9265 115.6846 131.1374 113.5782 114.3248 116.1567 116.8998 113.7504 122.7959 123.3341 116.811 124.5446 118.6385 122.7948 114.1804 123.0232 120.0795 119.3797 120.5399 117.5691 121.7966 120.6343 126.2328 110.2465 123.4485 107.7135 107.9304 111.0176 107.8006 110.7413 111.4814 124.4632 121.0901 114.4445 114.7501 118.9751 126.2741 119.067 117.7621 123.1705 119.0439 118.6585 122.2975 115.1979 122.4277 122.3741 110.8107 111.2822 105.6663 109.4211 109.644 109.9542 111.8197 111.7606 105.6182 108.5905 109.4863 109.5093 105.6291 111.9555 112.0638 109.0738 109.1255 108.8892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -59.3658 149.8949 167.4305 16.6911 54.4412 -96.2982 137.3352 -38.8079 -87.67 96.1869 21.5487 -154.5944 -10.8066 172.214 -58.8411 63.1509 -177.5335 -0.8447 178.9502 61.6017 -60.3747 -179.3843 0.8012 -179.2462 -179.978 -61.3814 61.3044 -174.3795 1.7399 1.3562 -179.1013 18.643 -161.8877 169.4478 -11.0828 -166.2891 14.2218 1.6633 -177.8258 171.033 -9.2477 3.1516 -177.1291 -179.932 0.3726 179.8177 0.0346 179.6139 -0.7022 -179.418 0.6311 172.0348 -8.8656 -3.7392 175.3605 2.7193 -177.6207 -176.4357 3.2243 -36.7516 146.1684 142.3329 -34.7471 -2.2012 177.8016 178.2966 -1.7006 -52.5303 67.0756 -172.9031 127.0111 -113.3831 6.6382 0.0256 -179.9772 -179.6304 0.3668 -179.8561 -0.0539 -0.0703 179.7319 179.7711 -0.0312 -0.2779 179.9198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 805 A 774 A 1242 805 3648.9765260254 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.27D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 9.11D-07 NBFU= 772 Berny optimization. local minimum Step number 22 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00321 0.00492 0.00697 0.01192 0.01340 0.01438 0.01484 0.01648 0.01715 0.01884 0.01939 0.02019 0.02158 0.02249 0.02278 0.02291 0.02317 0.02326 0.02429 0.02472 0.02530 0.02591 0.02683 0.02720 0.02735 0.02758 0.02838 0.03414 0.04170 0.06110 0.06667 0.10196 0.10247 0.10366 0.10621 0.10758 0.10762 0.10774 0.10827 0.11046 0.12383 0.13880 0.14057 0.14624 0.15641 0.15860 0.15903 0.15991 0.16000 0.16001 0.16002 0.16009 0.16024 0.16066 0.16163 0.16230 0.18711 0.21905 0.22555 0.22830 0.23306 0.23706 0.24344 0.24665 0.24728 0.24836 0.24955 0.24988 0.24995 0.25000 0.25000 0.25005 0.25032 0.25055 0.25076 0.25204 0.25845 0.26949 0.28404 0.31160 0.32118 0.32904 0.34716 0.34744 0.34781 0.34845 0.34877 0.34964 0.35184 0.35248 0.35350 0.35725 0.35785 0.36017 0.36137 0.37888 0.39813 0.42169 0.42811 0.43152 0.44037 0.45346 0.45575 0.46083 0.46195 0.46804 0.47450 0.48636 0.48752 0.49923 0.53217 0.56478 0.57885 0.58397 0.58731 0.60131 0.60594 0.61379 0.61937 0.62266 0.63338 0.66193 0.69720 0.91795 0.94688 1.00324 1.02870 1.05975 -3.48782922e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.73962 2.75633 3.18681 3.49734 2.54933 2.54569 2.55105 2.52027 2.73029 2.27715 2.28589 2.52797 2.71902 2.52140 2.72687 2.48829 2.51342 2.63969 1.95349 2.64164 2.63122 1.91105 2.51575 2.52482 2.51824 2.53123 2.64698 2.63391 2.83506 2.62541 2.86758 2.63091 2.04725 2.04310 2.63632 2.62686 2.03858 2.06084 2.06013 2.05365 2.06239 2.06244 2.05606 2.05508 2.06254 2.06120 2.12949 1.92922 1.89527 1.81110 1.89568 1.76856 2.03587 2.06282 2.06512 2.06988 2.11803 1.95903 1.97280 2.27178 1.96663 1.99003 2.01706 2.03488 1.96731 2.15419 2.16027 2.03731 2.17486 2.07098 2.15048 1.99439 2.13814 2.09473 2.07389 2.11456 2.05160 2.10983 2.12176 2.20033 1.92844 2.15355 1.87278 1.87740 1.94167 1.87914 1.94289 1.94650 2.17796 2.11392 1.99121 2.00331 2.06852 2.21133 2.07976 2.05017 2.15323 2.07830 2.07102 2.13387 2.01527 2.13368 2.13421 1.90070 1.92646 1.83626 1.92491 1.93129 1.94209 1.93354 1.93237 1.83109 1.90758 1.92889 1.92966 1.83081 1.93360 1.94157 1.92185 1.92510 1.90992 -1.14198 2.73105 2.83000 0.41985 0.86478 -1.54537 2.50723 -0.57901 -1.42495 1.77199 0.47540 -2.61084 -0.21567 2.96938 -1.13642 0.97910 3.07591 -0.01417 3.11962 1.06747 -1.05185 -3.13393 0.02914 -3.11282 3.11233 -1.09756 1.03105 -3.06004 0.02597 0.02886 -3.13283 0.50033 -2.65574 2.90530 -0.25077 -2.73916 0.41631 0.02599 -3.10172 2.84939 -0.28552 0.08826 -3.04666 -3.10989 0.02439 3.13893 0.00563 3.09030 -0.04373 -3.10854 0.03344 3.01421 -0.11798 -0.06594 3.08505 0.05245 -3.09156 -3.09796 0.04121 -0.74618 2.43748 2.40498 -0.69454 -0.03914 3.10244 3.12418 -0.01743 -1.04154 1.04632 -3.13768 2.08012 -2.11522 -0.01603 -0.00420 3.13741 3.13987 -0.00170 3.13690 -0.01177 -0.01286 3.12166 3.13423 -0.00028 -0.00775 3.14093 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00005 0.00005 0.00006 0.00007 0.00008 0.00008 0.00006 0.00004 0.00004 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00026 -0.00027 -0.00026 0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00003 -0.00004 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00011 -0.00012 0.00002 0.00001 0.00011 0.00011 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00007 0.00010 0.00004 0.00008 -0.00002 -0.00001 -0.00005 -0.00004 -0.00018 -0.00019 -0.00015 -0.00015 0.00004 0.00003 0.00002 0.00001 0.00014 0.00014 0.00013 0.00016 0.00016 0.00015 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 2.73964 2.75634 3.18681 3.49734 2.54933 2.54571 2.55106 2.52028 2.73029 2.27715 2.28588 2.52799 2.71902 2.52142 2.72687 2.48830 2.51342 2.63969 1.95347 2.64163 2.63123 1.91105 2.51575 2.52483 2.51824 2.53123 2.64697 2.63392 2.83506 2.62541 2.86756 2.63092 2.04725 2.04310 2.63632 2.62685 2.03858 2.06084 2.06012 2.05365 2.06239 2.06243 2.05606 2.05508 2.06254 2.06121 2.12948 1.92922 1.89529 1.81110 1.89566 1.76859 2.03588 2.06283 2.06512 2.06987 2.11803 1.95902 1.97281 2.27180 1.96664 1.99004 2.01706 2.03488 1.96731 2.15419 2.16026 2.03731 2.17485 2.07098 2.15048 1.99438 2.13814 2.09473 2.07389 2.11456 2.05159 2.10982 2.12177 2.20033 1.92845 2.15355 1.87278 1.87740 1.94168 1.87913 1.94289 1.94651 2.17796 2.11392 1.99121 2.00332 2.06852 2.21133 2.07976 2.05016 2.15323 2.07830 2.07102 2.13387 2.01527 2.13368 2.13421 1.90068 1.92647 1.83627 1.92490 1.93129 1.94209 1.93354 1.93237 1.83109 1.90757 1.92889 1.92965 1.83082 1.93360 1.94156 1.92185 1.92510 1.90991 -1.14193 2.73111 2.83006 0.41991 0.86485 -1.54530 2.50728 -0.57897 -1.42491 1.77202 0.47544 -2.61082 -0.21566 2.96939 -1.13669 0.97883 3.07565 -0.01414 3.11963 1.06744 -1.05188 -3.13396 0.02912 -3.11284 3.11236 -1.09753 1.03108 -3.06008 0.02595 0.02884 -3.13284 0.50032 -2.65574 2.90528 -0.25078 -2.73928 0.41619 0.02601 -3.10171 2.84950 -0.28541 0.08823 -3.04668 -3.10988 0.02439 3.13892 0.00564 3.09029 -0.04373 -3.10853 0.03344 3.01428 -0.11788 -0.06590 3.08513 0.05242 -3.09158 -3.09802 0.04117 -0.74636 2.43729 2.40483 -0.69470 -0.03910 3.10247 3.12420 -0.01742 -1.04140 1.04646 -3.13755 2.08027 -2.11505 -0.01588 -0.00421 3.13741 3.13985 -0.00172 3.13691 -0.01176 -0.01286 3.12165 3.13423 -0.00029 -0.00774 3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000886 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.040646e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4497 1.4586 1.6864 1.8507 1.349 1.3471 1.35 1.3337 1.4448 1.205 1.2096 1.3377 1.4388 1.3343 1.443 1.3167 1.33 1.3969 1.0337 1.3979 1.3924 1.0113 1.3313 1.3361 1.3326 1.3395 1.4007 1.3938 1.5002 1.3893 1.5175 1.3922 1.0834 1.0812 1.3951 1.3901 1.0788 1.0906 1.0902 1.0867 1.0914 1.0914 1.088 1.0875 1.0914 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 122.0106 110.5361 108.5913 103.7686 108.6144 101.3312 116.6467 118.1911 118.3227 118.5951 121.3543 112.244 113.0333 130.1632 112.6795 114.0204 115.5692 116.59 112.7186 123.426 123.7741 116.7292 124.6103 118.6584 123.2132 114.2701 122.5062 120.0193 118.8252 121.1553 117.5478 120.8843 121.5679 126.0699 110.4915 123.3895 107.3026 107.5673 111.2496 107.6669 111.3194 111.5265 124.7879 121.1187 114.0882 114.7814 118.5174 126.6999 119.1613 117.4658 123.3712 119.0778 118.6605 122.2617 115.4667 122.2509 122.2811 108.9021 110.3782 105.2098 110.2891 110.6549 111.2734 110.7837 110.7165 104.9136 109.2962 110.5173 110.5611 104.8976 110.7871 111.2437 110.1139 110.3002 109.4302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 -65.4307 156.4777 162.147 24.0555 49.5481 -88.5434 143.6536 -33.1748 -81.6439 101.5277 27.2384 -149.59 -12.3571 170.1328 -65.1123 56.0985 176.2366 -0.8116 178.7409 61.1617 -60.2663 -179.561 1.6695 -178.3517 178.3235 -62.8857 59.0748 -175.3273 1.4882 1.6534 -179.4982 28.6667 -152.1625 166.4613 -14.368 -156.9426 23.8529 1.489 -177.7155 163.2581 -16.3592 5.0567 -174.5606 -178.1833 1.3973 179.8474 0.3228 177.0611 -2.5055 -178.106 1.9161 172.7017 -6.7596 -3.7784 176.7603 3.0049 -177.1336 -177.5003 2.3612 -42.753 139.6574 137.7953 -39.7943 -2.2423 177.7566 179.0026 -0.9986 -59.6756 59.9495 -179.7758 119.182 -121.1929 -0.9183 -0.2405 179.7606 179.9013 -0.0976 179.7314 -0.6741 -0.7366 178.858 179.5782 -0.0163 -0.4438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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8.066625 11.091417 0.000000 4.952660 8.902525 8.603132 8.913194 4.342432 5.152152 2.091146 2.610507 6.954217 12.512620 9.663245 6.187997 6.601049 8.581474 10.486122 8.837593 4.921221 4.072208 6.742722 4.948124 6.267124 2.641052 8.232918 7.257352 9.269650 11.265041 9.763681 10.992961 1.090172 12.995246 8.514082 4.805575 7.059646 9.144765 11.787197 1.789494 0.000000 4.202015 8.761810 8.294614 9.035455 3.765659 3.994551 2.022956 3.758961 6.748849 11.865085 8.561970 5.934385 5.845219 8.061687 9.885110 7.973309 4.708261 4.347322 6.760780 5.504116 6.638614 3.230352 8.152257 6.785551 8.598990 10.562884 8.820053 10.135591 1.086745 12.490518 7.289435 5.691034 7.567794 8.774182 10.881186 1.790646 1.796992 0.000000 8.278524 5.240432 6.559490 7.126620 9.113868 8.802360 11.013278 11.388079 6.533738 2.091837 6.198798 7.222392 6.709339 4.523793 2.659124 4.929446 8.244307 9.397637 7.413140 9.522521 8.595743 10.656001 6.485751 5.914109 3.922759 2.704233 4.945531 4.017496 12.181834 1.091372 7.278699 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4.323363 4.493726 5.919639 3.439409 2.515322 5.229411 6.419908 3.152314 5.744428 3.400027 2.934892 1.033741 2.409823 3.759545 1.793469 3.174943 4.554228 4.161833 5.460715 5.315911 5.402769 4.574975 2.037111 2.435181 4.417342 2.964374 4.170575 6.250816 6.420911 2.916714 6.497427 6.271762 3.409206 5.108018 6.187319 7.212678 6.318443 6.328738 6.299044 7.458123 3.948084 2.604516 2.522898 0.000000 C15H14F3N5O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,-1.503,-.2744;-1.597,2.2651,-.2472;-1.288,1.9937,1.8851;-.8427,3.9135,.9593;2.9374,-1.7872,-1.2744;1.8565,-2.2373,.9839;4.6731,-.581,.6085;5.3521,1.0612,-.7934;.6252,-.2834,-2.7555;-5.6948,.1801,-.3508;-2.6287,-2.1719,2.2832;.7618,.8038,.3275;.3823,-1.6775,-.928;-1.4672,-.6654,-1.9548;-3.5854,-.2569,-1.173;-2.0421,-1.481,.1642;1.9608,.3091,.1002;3.1294,1.0808,.0738;.6394,2.1147,.5159;2.9749,2.4579,.2239;1.7114,2.9962,.4522;4.5114,.5282,-.1142;-.7815,2.5767,.7813;-.0792,-.8308,-1.9386;-2.4017,-.817,-.9338;-4.4819,-.3602,-.1878;-2.9501,-1.5517,1.1465;-4.2203,-1.0004,1.0238;5.8734,-1.3463,.3613;-5.9723,.8682,-1.5836;-1.2964,-2.7099,2.4166;3.8513,3.0917,.1618;1.5633,4.06,.5761;-1.7811,-.0787,-2.7163;-4.952,-1.0576,1.8145;5.8394,-1.7379,-.656;6.7565,-.7216,.4965;5.849,-2.1566,1.085;-5.8835,.19,-2.4341;-5.2888,1.7082,-1.7192;-6.9965,1.2213,-1.4828;-1.264,-3.1312,3.4187;-1.118,-3.4908,1.6752;-.5424,-1.9291,2.3098;-.33,-1.8682,-.2034; 0.2387724 0.0983752 0.0858044 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 780 780 781 781 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.44D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.62D-07 NBFU= 772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 -7.69332076e-01 6.75317395e-01 9.51839248e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 9 9 9 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001298006 -0.002363095 -0.003663758 0.007523664 0.011597732 -0.006413402 0.010169667 -0.005734541 0.011007286 -0.000646303 -0.010412294 -0.010410142 -0.011215099 0.008975071 -0.000414697 0.004507798 -0.002082950 0.015695671 0.006862987 0.000678791 0.009054955 -0.014232423 -0.000191316 -0.006110331 -0.011646581 0.000385071 -0.011734849 0.013410449 -0.001081320 0.000334025 0.008203860 -0.003241183 0.009631295 0.009599081 0.004426762 0.002667398 0.003446673 0.005904765 0.005464560 -0.001759052 0.002706385 -0.005232235 -0.000631402 0.003251093 -0.011907145 -0.009289686 -0.000906611 0.006510817 -0.003163734 -0.002167030 -0.000935945 -0.002747838 -0.000676671 0.001011717 -0.002047651 -0.002326615 -0.001706010 -0.003708782 -0.003657142 -0.002202894 -0.001463690 -0.004752419 -0.004094806 0.006352958 -0.003218612 -0.005365075 -0.009563682 0.002104910 0.002410140 0.005528077 0.001434042 0.002376450 0.000149917 0.000661876 0.000473940 -0.002127278 -0.002211990 0.007832817 0.004997398 0.000919999 -0.005950063 0.004747310 -0.000791611 0.002170387 -0.008280464 0.004234350 0.008316486 0.001480274 0.003134392 -0.012498248 -0.009792655 -0.001706454 0.008022710 -0.001609453 0.000360656 0.000555036 0.001728648 -0.000582985 -0.000998774 -0.000866597 -0.000117749 -0.001743568 -0.000099546 -0.000015191 -0.000099541 0.000785146 0.000517461 -0.002562518 -0.000345916 -0.001924864 -0.001550496 0.001587463 0.000099963 0.001044619 -0.001078507 0.001164508 0.001507068 -0.001266337 -0.001528722 0.000793616 0.001803477 -0.000256198 0.000481808 0.001377307 -0.000387074 0.000989865 0.000374452 0.001536510 -0.001184085 0.000083216 -0.000638897 -0.001939011 0.001564846 -0.001120804 0.000364924 0.015695671 0.005269996 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2078.60642333905 -2078.60642435858 -0.000001019531 -2078.60642435029 0.000000008295 -2078.60642437161 -0.000000021324 -2078.60642437217 -0.000000000562 -2078.60642437270 -0.000000000528 -2078.60642437246 0.000000000246 -2078.60642437238 0.000000000081 -2078.60642437 8 2.072242668610e+03 -1.225014899305e+04 4.418998000449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414266661 LenY= 1413617831 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT272202S Sat Sep 7 06:04:03 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.745652 -0.042364 -0.044653 -0.130243 -0.067338 -0.125843 -0.053004 -0.222603 -0.233234 -0.159430 -0.175468 0.430394 -0.373512 -0.338313 -0.097895 -0.227933 -1.222678 0.440467 -0.691198 -0.061440 -0.201792 -0.060810 0.830203 0.043756 -0.292365 0.346586 0.481383 -0.531096 -0.213433 -0.232465 -0.239625 0.163414 0.160697 0.335132 0.137243 0.177453 0.161119 0.166550 0.158831 0.161614 0.161833 0.162660 0.169479 0.177484 0.426784 -0.00000 -89.09078 -24.74098 -24.73591 -24.73574 -19.19170 -19.18294 -19.18243 -19.13905 -19.13875 -19.13833 -19.11810 -14.37680 -14.37499 -14.36716 -14.33664 -14.33009 -10.45773 -10.33630 -10.33344 -10.31388 -10.30110 -10.29873 -10.28860 -10.28015 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0.03736 0.04082 0.04397 0.04589 0.04676 0.04971 0.05333 0.05690 0.05994 0.06152 0.06385 0.07017 0.07291 0.07528 0.08152 0.08356 0.08494 0.09013 0.09294 0.09646 0.09887 0.10183 0.10406 0.10839 0.11191 0.11419 0.11572 0.11671 0.11888 0.12393 0.12728 0.13101 0.13371 0.13629 0.13797 0.14046 0.14084 0.14447 0.14803 0.14886 0.15233 0.15420 0.15606 0.15792 0.15927 0.16134 0.16712 0.17099 0.17342 0.17546 0.17598 0.17864 0.18190 0.18533 0.18746 0.18925 0.19343 0.19525 0.19680 0.19774 0.20322 0.20395 0.20775 0.20947 0.21164 0.21608 0.21976 0.22101 0.22587 0.22865 0.23047 0.23611 0.23830 0.23888 0.24378 0.24519 0.24702 0.25129 0.25323 0.25625 0.25728 0.25855 0.26250 0.26315 0.26885 0.27093 0.27320 0.27674 0.28049 0.28357 0.28514 0.28782 0.29108 0.29487 0.29558 0.29840 0.30120 0.30402 0.30955 0.31448 0.31557 0.31690 0.31846 0.32251 0.32551 0.32593 0.33081 0.33259 0.33386 0.33782 0.33982 0.34169 0.34403 0.34737 0.34898 0.35317 0.35417 0.35830 0.36190 0.36539 0.36765 0.37112 0.37513 0.37789 0.38176 0.38393 0.38481 0.39130 0.39435 0.39910 0.40231 0.40526 0.40814 0.41177 0.41451 0.42007 0.42466 0.42814 0.42870 0.43606 0.43715 0.44254 0.44544 0.44759 0.45151 0.45280 0.46426 0.46809 0.47288 0.47756 0.48162 0.48396 0.49193 0.49430 0.49555 0.49657 0.50135 0.50545 0.51337 0.51748 0.52071 0.52618 0.52814 0.53260 0.54376 0.54908 0.55791 0.56207 0.56694 0.57313 0.57526 0.58314 0.58714 0.59871 0.60266 0.60688 0.61296 0.61790 0.62224 0.62718 0.63575 0.64276 0.64497 0.64756 0.65453 0.65817 0.66943 0.67168 0.67613 0.67818 0.68296 0.68495 0.69072 0.70122 0.70672 0.71170 0.71372 0.72438 0.72679 0.73224 0.73350 0.73756 0.74037 0.74688 0.75981 0.76294 0.76641 0.77049 0.77500 0.78377 0.78908 0.79507 0.79940 0.80805 0.81937 0.82397 0.83111 0.84848 0.85140 0.85785 0.86623 0.87268 0.88342 0.89425 0.89987 0.90731 0.90989 0.91675 0.92657 0.92953 0.93995 0.94021 0.95113 0.95944 0.96063 0.96909 0.97891 0.97955 0.99007 1.00184 1.00411 1.00642 1.01406 1.02006 1.02576 1.03371 1.03563 1.03903 1.04832 1.05500 1.06035 1.06319 1.07424 1.07943 1.08240 1.08684 1.09391 1.10555 1.11048 1.11739 1.12194 1.13847 1.14166 1.15104 1.15649 1.16511 1.16865 1.17542 1.17906 1.19261 1.19335 1.19834 1.20553 1.21978 1.22484 1.23135 1.23893 1.24973 1.25988 1.26313 1.26592 1.27271 1.27860 1.29051 1.29148 1.30036 1.30372 1.30923 1.31619 1.32721 1.33215 1.33574 1.34645 1.35475 1.36482 1.37330 1.37820 1.38966 1.39693 1.40095 1.41266 1.41996 1.42242 1.42866 1.43846 1.44164 1.44692 1.45236 1.46671 1.47568 1.48517 1.48974 1.49400 1.49619 1.50584 1.51333 1.52331 1.52852 1.53028 1.53172 1.54277 1.54860 1.55162 1.56072 1.56474 1.56944 1.57817 1.58634 1.59207 1.59839 1.61147 1.61304 1.62018 1.62986 1.63751 1.64248 1.65085 1.65098 1.66513 1.67201 1.67722 1.68433 1.68863 1.69151 1.69986 1.70393 1.71230 1.71313 1.71817 1.72786 1.73495 1.74539 1.75821 1.76491 1.77879 1.78575 1.78910 1.80320 1.80539 1.80844 1.81112 1.81905 1.82091 1.83347 1.85124 1.86307 1.87761 1.88774 1.90003 1.91037 1.91869 1.92360 1.93172 1.93264 1.94016 1.95193 1.96801 1.97838 1.98190 1.99390 2.00746 2.01413 2.02109 2.03368 2.03980 2.05034 2.06107 2.06478 2.07174 2.08104 2.09144 2.09783 2.11138 2.11680 2.12139 2.12472 2.13255 2.14946 2.15492 2.17968 2.18730 2.20010 2.21678 2.22999 2.24299 2.26301 2.28959 2.31699 2.34279 2.35844 2.36141 2.37543 2.42263 2.42411 2.42801 2.43188 2.43598 2.44509 2.44985 2.47747 2.48539 2.49664 2.50827 2.51385 2.51671 2.52021 2.52806 2.53041 2.54479 2.55095 2.56166 2.56830 2.57647 2.58513 2.60001 2.62148 2.64488 2.65486 2.66474 2.67124 2.67568 2.68725 2.69945 2.70949 2.72234 2.73678 2.74534 2.75074 2.76599 2.77565 2.78156 2.79028 2.79477 2.80510 2.81163 2.81680 2.81896 2.82820 2.83331 2.84362 2.84773 2.85879 2.86499 2.87390 2.87942 2.88962 2.89091 2.90176 2.91215 2.91671 2.91986 2.94824 2.95415 2.96181 2.97497 2.97675 2.98674 2.99587 2.99845 3.01648 3.02150 3.02862 3.04227 3.04693 3.05095 3.05994 3.06871 3.08040 3.09275 3.11266 3.12695 3.14389 3.15485 3.18044 3.20062 3.21292 3.22026 3.23358 3.23731 3.25130 3.28634 3.30059 3.34501 3.36529 3.37153 3.37733 3.39910 3.40986 3.42965 3.44841 3.47214 3.49803 3.52059 3.53307 3.55410 3.56950 3.58764 3.59088 3.61221 3.62260 3.68398 3.69451 3.70233 3.72148 3.72616 3.73266 3.75124 3.75527 3.76228 3.77230 3.77554 3.78587 3.78727 3.80729 3.84660 3.88188 3.88795 3.89105 3.92187 3.93592 3.95301 3.95720 3.97095 3.97612 3.98690 4.01086 4.02631 4.03583 4.04757 4.07248 4.07341 4.09687 4.11358 4.16091 4.18145 4.19678 4.20931 4.28530 4.35625 4.39905 4.43072 4.55323 4.59759 4.67473 4.69054 4.74385 4.92807 4.93657 4.96071 5.01073 5.01365 5.02979 5.06064 5.07139 5.09781 5.13088 5.14699 5.18109 5.18770 5.19637 5.20358 5.21349 5.26925 5.29320 5.33155 5.36230 5.38492 5.39800 5.61884 5.76624 5.83040 5.83548 5.84685 6.30928 6.35735 6.38280 6.39944 6.41074 6.48340 6.50556 6.74444 6.76740 8.21175 17.40902 17.46201 17.56012 23.51084 23.64479 23.73612 23.83163 23.85289 23.88667 23.89772 23.90619 23.91268 23.91817 23.92610 23.95527 24.01497 24.09042 24.09435 35.53485 35.58898 35.65083 35.68420 35.72325 49.86666 49.89256 49.93979 49.94381 49.97260 50.00442 50.02939 66.74266 66.76287 66.82289 189.32607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.387045 -0.023130 -0.035834 -0.129087 -0.021807 -0.121834 -0.029746 -0.208580 -0.243135 -0.158976 -0.163536 0.420094 -0.258701 -0.270419 -0.054583 -0.173892 -0.845380 0.286687 -0.423878 -0.023145 -0.368744 -0.097006 0.685051 0.072292 -0.366508 0.248250 0.392717 -0.492201 -0.205922 -0.225696 -0.241355 0.166070 0.164658 0.314543 0.139931 0.180848 0.162457 0.164573 0.161012 0.164922 0.163322 0.162480 0.170547 0.185076 0.390520 -0.00000 -7.26636569e-01 9.61350568e-01 9.45408381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8469 2.4435 2.4030 3.8931 -170.2073 -175.6218 -190.9831 2.4467 21.7705 -2.6967 8.7301 3.3156 -12.0457 2.4467 21.7705 -2.6967 -36.1080 53.4261 30.6782 18.8617 0.2880 9.7125 -46.6616 3.6879 14.5395 19.2434 -10261.2272 -3289.9786 -1809.3796 -654.6524 547.4724 40.9029 -10.6015 62.1561 -24.3096 -2327.7581 -2132.1674 -856.8046 -6.7001 37.4398 -39.2577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2078.6064244 7.649E-9 3.895E-6 -3.6623131,-0.4090343,4.0713474,14.5509925,-10.325322,0.3049092 C01 [X(C15H14F3N5O7S1)] 0.9248509 -1.1954514 -0.2480716 0.000009081 0.000006897 -0.000012945 -0.000002258 -0.000004636 0.000002296 0.000003834 -0.000003481 0.000004947 0.000001220 -0.000000003 -0.000000072 -0.000004376 0.000003148 -0.000000567 0.000003307 -0.000001267 0.000007606 -0.000000572 0.000004524 -0.000006151 0.000002053 0.000002905 0.000002417 0.000007043 0.000002128 0.000004064 0.000006501 -0.000002125 -0.000002943 0.000000921 -0.000003313 0.000007003 0.000001272 0.000001907 -0.000001839 -0.000000398 -0.000002558 0.000010774 -0.000002209 -0.000000126 0.000000100 0.000001936 -0.000001335 0.000005365 0.000005998 0.000000979 -0.000004941 -0.000009826 -0.000005679 0.000003515 0.000003790 0.000005953 0.000003110 0.000009416 -0.000003504 -0.000005409 0.000001161 -0.000006238 -0.000003151 -0.000005090 0.000001100 0.000003785 -0.000000034 -0.000006618 0.000001360 -0.000005802 0.000007843 -0.000007358 -0.000009786 -0.000002636 -0.000003389 -0.000008543 0.000002247 0.000001422 -0.000002084 0.000001293 0.000002599 -0.000002209 0.000004471 -0.000007501 -0.000002803 0.000000452 -0.000000275 -0.000003043 -0.000001761 0.000006260 0.000000633 0.000001768 -0.000005488 -0.000000712 0.000000605 0.000001481 0.000000081 0.000000132 0.000000603 0.000001102 -0.000000062 0.000000804 -0.000000170 0.000000032 0.000000243 -0.000000188 0.000000227 -0.000001378 0.000001816 -0.000000577 0.000000577 0.000001027 0.000001171 -0.000000574 -0.000000668 -0.000000915 0.000001059 0.000000082 -0.000001058 -0.000000626 0.000000757 0.000000569 -0.000000120 -0.000000502 0.000000515 -0.000001574 -0.000000447 0.000000333 0.000000332 0.000000976 -0.000000520 0.000000072 0.000001368 -0.000000426 -0.000000368 -0.000003657 -0.000002360 -0.000005126 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8149,.9816,1.4236;1.3798,-1.0084,-2.1052;1.7211,-2.3685,-.4471;.9338,-3.1279,-2.3297;-3.059,1.696,1.2147;-1.3446,.6213,2.7565;-4.2232,-.7677,1.9808;-5.3598,-1.0442,.043;-1.3552,2.1089,-1.3793;5.3623,1.2428,-1.6343;3.3161,.4739,2.5001;-.6357,-.8247,-.1217;-.5224,1.8375,.7597;.8955,2.1892,-1.0746;3.1279,1.7408,-1.3584;2.1032,1.3736,.7591;-1.8237,-.5394,.3691;-2.9843,-1.2647,.0708;-.5259,-1.8408,-.9729;-2.8582,-2.2939,-.8607;-1.6102,-2.5984,-1.3975;-4.3329,-.9997,.672;.8869,-2.0902,-1.4675;-.4175,2.0425,-.618;2.0939,1.7476,-.5199;4.2772,1.284,-.8529;3.261,.8984,1.2364;4.4121,.8316,.4599;-5.4055,-.2816,2.6541;5.234,1.6798,-2.9991;2.1082,.5128,3.2886;-3.7435,-2.8462,-1.1518;-1.4831,-3.3939,-2.1186;.9447,2.373,-2.0679;5.3449,.4495,.8441;-5.652,.7071,2.2655;-6.2391,-.967,2.4998;-5.1321,-.2235,3.7042;4.9326,2.7278,-3.0435;4.5017,1.071,-3.5322;6.2249,1.5494,-3.4292;2.3903,.0969,4.253;1.758,1.5393,3.4104;1.3196,-.0879,2.8335;.3788,1.5905,1.2017; Gaussian 16 GINC-HAMILTON33 ALCAMI Optimization flupyrsulfuron-methyl-Na CONF3 gas EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8149,.9816,1.4236;1.3798,-1.0084,-2.1052;1.7211,-2.3685,-.4471;.9338,-3.1279,-2.3297;-3.059,1.696,1.2147;-1.3446,.6213,2.7565;-4.2232,-.7677,1.9808;-5.3598,-1.0442,.043;-1.3552,2.1089,-1.3793;5.3623,1.2428,-1.6343;3.3161,.4739,2.5001;-.6357,-.8247,-.1217;-.5224,1.8375,.7597;.8955,2.1892,-1.0746;3.1279,1.7408,-1.3584;2.1032,1.3736,.7591;-1.8237,-.5394,.3691;-2.9843,-1.2647,.0708;-.5259,-1.8408,-.9729;-2.8582,-2.2939,-.8607;-1.6102,-2.5984,-1.3975;-4.3329,-.9997,.672;.8869,-2.0902,-1.4675;-.4175,2.0425,-.618;2.0939,1.7476,-.5199;4.2772,1.284,-.8529;3.261,.8984,1.2364;4.4121,.8316,.4599;-5.4055,-.2816,2.6541;5.234,1.6798,-2.9991;2.1082,.5128,3.2886;-3.7435,-2.8462,-1.1518;-1.4831,-3.3939,-2.1186;.9447,2.373,-2.0679;5.3449,.4495,.8441;-5.652,.7071,2.2655;-6.2391,-.967,2.4998;-5.1321,-.2235,3.7042;4.9326,2.7278,-3.0435;4.5017,1.071,-3.5322;6.2249,1.5494,-3.4292;2.3903,.0969,4.253;1.758,1.5393,3.4104;1.3196,-.0879,2.8335;.3788,1.5904,1.2017; Optimization flupyrsulfuron-methyl-Na CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4497 1.4586 1.6864 1.8507 1.349 1.3471 1.35 1.3337 1.4448 1.205 1.2096 1.3377 1.4388 1.3343 1.443 1.3167 1.33 1.3969 1.0337 1.3979 1.3924 1.0113 1.3313 1.3361 1.3326 1.3395 1.4007 1.3938 1.5002 1.3893 1.5175 1.3922 1.0834 1.0812 1.3951 1.3901 1.0788 1.0906 1.0902 1.0867 1.0914 1.0914 1.088 1.0875 1.0914 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 122.0106 110.5361 108.5913 103.7686 108.6144 101.3312 116.6467 118.1911 118.3227 118.5951 121.3543 112.244 113.0333 130.1632 112.6795 114.0204 115.5692 116.59 112.7186 123.426 123.7741 116.7292 124.6103 118.6584 123.2132 114.2701 122.5062 120.0193 118.8252 121.1553 117.5478 120.8843 121.5679 126.0699 110.4915 123.3895 107.3026 107.5673 111.2496 107.6669 111.3194 111.5265 124.7879 121.1187 114.0882 114.7814 118.5174 126.6999 119.1613 117.4658 123.3712 119.0778 118.6605 122.2617 115.4667 122.2509 122.2811 108.9021 110.3782 105.2098 110.2891 110.6549 111.2734 110.7837 110.7165 104.9136 109.2962 110.5173 110.5611 104.8976 110.7871 111.2437 110.1139 110.3002 109.4302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -65.4307 156.4777 162.147 24.0555 49.5481 -88.5434 143.6536 -33.1748 -81.6439 101.5277 27.2384 -149.59 -12.3571 170.1328 -65.1123 56.0985 176.2366 -0.8116 178.7409 61.1617 -60.2663 -179.561 1.6695 -178.3517 178.3235 -62.8857 59.0748 -175.3273 1.4882 1.6534 -179.4982 28.6667 -152.1625 166.4613 -14.368 -156.9426 23.8529 1.489 -177.7155 163.2581 -16.3592 5.0567 -174.5606 -178.1833 1.3973 179.8474 0.3228 177.0611 -2.5055 -178.106 1.9161 172.7017 -6.7596 -3.7784 176.7603 3.0049 -177.1336 -177.5003 2.3612 -42.753 139.6574 137.7953 -39.7943 -2.2423 177.7566 179.0026 -0.9986 -59.6756 59.9495 -179.7758 119.182 -121.1929 -0.9183 -0.2405 179.7606 179.9013 -0.0976 179.7314 -0.6741 -0.7366 178.858 179.5782 -0.0163 -0.4438 179.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00125 0.00163 0.00313 0.00446 0.00477 0.00522 0.00545 0.00666 0.01057 0.01250 0.01278 0.01419 0.01474 0.01531 0.01620 0.01672 0.01897 0.01948 0.01995 0.02069 0.02200 0.02280 0.02361 0.02706 0.02784 0.03153 0.04271 0.04453 0.04690 0.05658 0.05852 0.06654 0.08271 0.08339 0.08358 0.08484 0.08498 0.08567 0.09848 0.09904 0.11210 0.11252 0.11645 0.12046 0.12074 0.12225 0.12703 0.12750 0.12853 0.13057 0.13995 0.15463 0.15687 0.17227 0.17786 0.18266 0.18598 0.18618 0.18653 0.18721 0.18855 0.18929 0.19224 0.19449 0.19957 0.20148 0.21106 0.21473 0.21793 0.22412 0.22785 0.23057 0.23235 0.23646 0.23809 0.24632 0.24757 0.25282 0.25378 0.26959 0.27750 0.29531 0.31741 0.33067 0.33240 0.33480 0.33586 0.33616 0.33720 0.34010 0.34079 0.34177 0.34380 0.34453 0.34905 0.34931 0.35097 0.35489 0.35809 0.36050 0.36446 0.36511 0.36768 0.37091 0.37465 0.38200 0.39182 0.41160 0.42205 0.43397 0.45076 0.45882 0.46537 0.46659 0.47381 0.49578 0.50973 0.51422 0.52035 0.55252 0.55386 0.58397 0.59286 0.60206 0.61257 0.62222 0.84842 0.86731 0.99823 Angle between quadratic step and forces= 78.92 degrees. 1 2 0.00070101 0.00000035 0.00000029 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.73962 2.75633 3.18681 3.49734 2.54933 2.54569 2.55105 2.52027 2.73029 2.27715 2.28589 2.52797 2.71902 2.52140 2.72687 2.48829 2.51342 2.63969 1.95349 2.64164 2.63122 1.91105 2.51575 2.52482 2.51824 2.53123 2.64698 2.63391 2.83506 2.62541 2.86758 2.63091 2.04725 2.04310 2.63632 2.62686 2.03858 2.06084 2.06013 2.05365 2.06239 2.06244 2.05606 2.05508 2.06254 2.06120 2.12949 1.92922 1.89527 1.81110 1.89568 1.76856 2.03587 2.06282 2.06512 2.06988 2.11803 1.95903 1.97280 2.27178 1.96663 1.99003 2.01706 2.03488 1.96731 2.15419 2.16027 2.03731 2.17486 2.07098 2.15048 1.99439 2.13814 2.09473 2.07389 2.11456 2.05160 2.10983 2.12176 2.20033 1.92844 2.15355 1.87278 1.87740 1.94167 1.87914 1.94289 1.94650 2.17796 2.11392 1.99121 2.00331 2.06852 2.21133 2.07976 2.05017 2.15323 2.07830 2.07102 2.13387 2.01527 2.13368 2.13421 1.90070 1.92646 1.83626 1.92491 1.93129 1.94209 1.93354 1.93237 1.83109 1.90758 1.92889 1.92966 1.83081 1.93360 1.94157 1.92185 1.92510 1.90992 -1.14198 2.73105 2.83000 0.41985 0.86478 -1.54537 2.50723 -0.57901 -1.42495 1.77199 0.47540 -2.61084 -0.21567 2.96938 -1.13642 0.97910 3.07591 -0.01417 3.11962 1.06747 -1.05185 -3.13393 0.02914 -3.11282 3.11233 -1.09756 1.03105 -3.06004 0.02597 0.02886 -3.13283 0.50033 -2.65574 2.90530 -0.25077 -2.73916 0.41631 0.02599 -3.10172 2.84939 -0.28552 0.08826 -3.04666 -3.10989 0.02439 3.13893 0.00563 3.09030 -0.04373 -3.10854 0.03344 3.01421 -0.11798 -0.06594 3.08505 0.05245 -3.09156 -3.09796 0.04121 -0.74618 2.43748 2.40498 -0.69454 -0.03914 3.10244 3.12418 -0.01743 -1.04154 1.04632 -3.13768 2.08012 -2.11522 -0.01603 -0.00420 3.13741 3.13987 -0.00170 3.13690 -0.01177 -0.01286 3.12166 3.13423 -0.00028 -0.00775 3.14093 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00001 -0.00004 0.00005 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00004 0.00002 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00002 0.00003 0.00003 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00026 0.00027 0.00026 0.00026 0.00030 0.00030 0.00002 -0.00002 0.00000 -0.00004 -0.00000 -0.00004 -0.00005 -0.00010 -0.00139 -0.00141 -0.00136 0.00003 0.00002 -0.00006 -0.00006 -0.00006 0.00005 0.00007 -0.00000 0.00000 0.00000 -0.00012 -0.00008 -0.00002 0.00010 -0.00009 -0.00013 -0.00008 -0.00012 -0.00018 -0.00014 0.00005 0.00009 0.00023 0.00024 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00015 0.00022 0.00010 0.00018 -0.00004 -0.00002 -0.00011 -0.00008 -0.00028 -0.00033 -0.00020 -0.00025 0.00008 0.00005 -0.00005 -0.00008 0.00072 0.00073 0.00068 0.00084 0.00085 0.00080 -0.00005 -0.00001 -0.00007 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00006 0.00001 -0.00004 0.00005 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00004 0.00002 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00002 0.00003 0.00003 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00026 0.00027 0.00026 0.00026 0.00030 0.00030 0.00002 -0.00002 0.00000 -0.00004 -0.00000 -0.00004 -0.00005 -0.00010 -0.00139 -0.00141 -0.00136 0.00003 0.00002 -0.00006 -0.00006 -0.00006 0.00005 0.00007 -0.00000 0.00000 0.00000 -0.00012 -0.00008 -0.00002 0.00010 -0.00009 -0.00013 -0.00008 -0.00012 -0.00018 -0.00014 0.00005 0.00009 0.00023 0.00024 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00015 0.00022 0.00010 0.00018 -0.00004 -0.00002 -0.00011 -0.00008 -0.00028 -0.00033 -0.00020 -0.00025 0.00008 0.00005 -0.00005 -0.00008 0.00072 0.00073 0.00068 0.00084 0.00085 0.00080 -0.00005 -0.00001 -0.00007 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 2.73963 2.75634 3.18675 3.49735 2.54929 2.54574 2.55105 2.52027 2.73031 2.27714 2.28587 2.52800 2.71903 2.52143 2.72688 2.48831 2.51342 2.63970 1.95348 2.64165 2.63122 1.91105 2.51575 2.52482 2.51823 2.53122 2.64696 2.63393 2.83507 2.62542 2.86756 2.63091 2.04725 2.04310 2.63632 2.62685 2.03858 2.06085 2.06011 2.05365 2.06239 2.06243 2.05606 2.05508 2.06254 2.06120 2.12949 1.92922 1.89529 1.81110 1.89564 1.76858 2.03592 2.06284 2.06512 2.06988 2.11804 1.95904 1.97278 2.27181 1.96664 1.99005 2.01708 2.03490 1.96729 2.15421 2.16027 2.03731 2.17483 2.07100 2.15046 1.99439 2.13815 2.09473 2.07390 2.11456 2.05161 2.10981 2.12176 2.20036 1.92844 2.15354 1.87279 1.87742 1.94171 1.87912 1.94285 1.94651 2.17798 2.11391 1.99120 2.00333 2.06852 2.21131 2.07977 2.05016 2.15322 2.07830 2.07102 2.13386 2.01528 2.13367 2.13421 1.90060 1.92649 1.83629 1.92494 1.93129 1.94211 1.93354 1.93236 1.83109 1.90758 1.92889 1.92965 1.83082 1.93361 1.94155 1.92185 1.92510 1.90992 -1.14172 2.73132 2.83026 0.42011 0.86507 -1.54508 2.50725 -0.57903 -1.42495 1.77196 0.47540 -2.61088 -0.21572 2.96928 -1.13782 0.97770 3.07455 -0.01413 3.11964 1.06741 -1.05191 -3.13399 0.02919 -3.11276 3.11233 -1.09756 1.03105 -3.06016 0.02590 0.02884 -3.13274 0.50024 -2.65587 2.90522 -0.25089 -2.73934 0.41617 0.02604 -3.10163 2.84962 -0.28528 0.08825 -3.04665 -3.10987 0.02439 3.13891 0.00563 3.09029 -0.04373 -3.10853 0.03343 3.01436 -0.11776 -0.06584 3.08523 0.05241 -3.09158 -3.09807 0.04113 -0.74646 2.43715 2.40478 -0.69480 -0.03905 3.10248 3.12414 -0.01751 -1.04081 1.04705 -3.13700 2.08096 -2.11437 -0.01523 -0.00424 3.13740 3.13980 -0.00174 3.13691 -0.01177 -0.01286 3.12165 3.13423 -0.00028 -0.00774 3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003020 0.000701 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.202614e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3680.3592281188 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573285040 0.000000 5.159290 0.000000 5.217845 2.171561 0.000000 6.207332 2.177534 2.177366 0.000000 1.449746 6.167473 6.490840 7.195534 0.000000 1.458585 5.806382 5.347955 6.716964 2.543818 0.000000 3.028280 6.938795 6.617598 7.123667 2.830634 3.288970 0.000000 4.309959 7.073741 7.220358 7.041437 3.764997 5.124252 2.263438 0.000000 3.055886 4.210073 5.511812 5.793755 3.130800 4.395177 5.271698 5.291653 0.000000 7.805804 4.598879 5.263869 6.260784 8.901624 8.040360 10.439945 11.090795 6.777877 0.000000 5.267224 5.211055 4.394178 6.478833 6.617181 4.670100 7.658494 9.143984 6.288395 4.676648 0.000000 2.653536 2.833700 2.836124 3.555761 3.743316 3.298117 4.158667 4.732095 3.271912 6.522062 4.916962 0.000000 1.686388 4.463799 4.917385 6.026716 2.580882 2.478349 4.687672 5.676079 2.311396 6.380805 4.429748 2.806659 0.000000 3.878941 3.394261 4.674162 5.463360 4.595908 4.706821 6.654394 7.129728 2.272699 4.600043 4.645431 3.512296 2.345055 0.000000 5.722520 3.342392 4.437959 5.427850 6.700740 6.179720 8.454695 9.042164 4.498246 2.305752 4.065509 4.719685 4.221464 2.294551 0.000000 3.993362 3.794894 3.950170 5.583159 5.192261 4.055018 6.789819 7.877477 4.132077 4.045574 2.304692 3.620730 2.666328 2.342276 2.380869 0.000000 1.850711 4.074874 4.071588 4.646361 2.690296 2.697388 2.899535 3.586799 3.207789 7.669922 5.655523 1.316747 2.737786 4.113858 5.718544 4.385431 0.000000 2.871091 4.883149 4.860782 4.958373 3.174888 3.668552 2.330296 2.385916 4.017171 8.880242 6.972694 2.397188 4.019827 5.319215 6.959429 5.772044 1.400720 0.000000 3.920539 2.367801 2.367238 2.372420 4.869426 4.543179 4.852459 5.003370 4.056295 6.679507 5.672725 1.330043 4.065993 4.274545 5.130923 4.499335 2.275801 2.732187 0.000000 4.127323 4.600158 4.598547 4.151279 4.501855 4.885970 3.502353 2.938805 4.681084 8.982303 7.554905 2.764788 5.014974 5.850990 7.235964 6.378803 2.379272 1.393807 2.378562 0.000000 4.562551 3.459649 3.471920 2.760751 5.231118 5.262388 4.646739 4.306973 4.714287 7.964078 6.992785 2.392388 5.051216 5.413358 6.424962 5.849566 2.721475 2.413005 1.389307 1.392220 0.000000 3.290996 6.352027 6.306980 6.424883 3.030558 3.987774 1.333669 1.205014 4.768467 10.214923 8.001298 3.785578 4.751575 6.368434 8.203472 6.860324 2.569037 1.500249 4.231697 2.489806 3.775207 0.000000 5.009410 1.349046 1.347122 1.349958 6.090940 5.493112 6.305013 6.511285 4.761050 5.582631 5.312047 2.393923 4.730142 4.297424 4.439677 4.293633 3.622958 4.246582 1.517456 3.799352 2.549258 5.745745 0.000000 2.691944 3.840536 4.905064 5.611520 3.233600 3.777112 5.397664 5.864355 1.209641 5.922661 5.111049 2.918000 1.396864 1.397897 3.634420 2.949216 3.101266 4.242647 3.900998 4.981953 4.854720 5.123455 4.416153 0.000000 4.431998 3.258581 4.133536 5.328363 5.437203 4.881248 7.244727 7.979209 3.572850 3.489837 3.498077 3.771672 2.913877 1.392384 1.331275 1.332596 4.622537 5.933795 4.465947 6.400948 5.777393 7.090284 4.133223 2.530531 0.000000 6.510604 3.901105 4.476498 5.729261 7.633097 6.713573 9.192234 9.954653 5.716803 1.337746 3.580872 5.396086 5.093493 3.507736 1.336077 2.707917 6.483776 7.751001 5.731365 7.982181 7.073343 9.037460 4.822637 4.761390 2.256714 0.000000 5.080095 4.282639 3.984700 5.860384 6.370184 4.857980 7.703549 8.917204 5.442135 3.574099 1.334270 4.471893 3.927335 3.549998 2.731310 1.339467 5.354801 6.711285 5.169589 7.213390 6.549388 7.847926 4.677570 4.275444 2.273301 2.355052 0.000000 6.302938 4.377256 4.278392 5.963078 7.558692 6.201514 8.912926 9.959039 6.186765 2.336094 2.343439 5.344315 5.044954 4.069890 2.404561 2.390450 6.385388 7.697539 5.794674 8.023067 7.175226 8.937265 4.967848 5.094432 2.678285 1.395082 1.390072 0.000000 4.000289 8.319815 8.047476 8.551471 3.389588 4.161328 1.444809 2.720506 6.195789 11.690134 8.755643 5.545430 5.650136 7.727349 9.644145 7.919094 4.256396 3.674589 6.276729 4.784534 6.015591 2.365275 7.736490 6.402237 8.392438 10.416619 8.860714 10.121272 0.000000 8.350776 4.783353 5.936456 6.484850 9.302150 8.804892 10.964919 11.353555 6.798970 1.438842 5.947621 7.000354 6.876828 4.773415 2.670489 4.901015 8.129034 9.253860 7.048140 9.265326 8.228720 10.591680 5.954516 6.143361 4.001455 2.382948 4.737356 3.655097 12.206801 0.000000 4.369042 5.651304 4.733564 6.796991 5.692141 3.495270 6.590654 8.290250 6.027579 5.946126 1.442999 4.576858 3.882039 4.828931 4.913467 2.671953 5.008961 6.280646 5.535112 7.053942 6.742817 7.114902 5.557681 4.897003 4.003694 4.738286 2.385254 3.662139 7.582196 7.118154 0.000000 5.000417 5.525801 5.530561 4.831602 5.167290 5.749165 3.789928 2.699531 5.505380 9.993372 8.613781 3.847895 5.997242 6.847053 8.264345 7.459377 3.364611 2.138321 3.375814 1.083357 2.161614 2.661510 4.702290 5.936899 7.455009 9.026642 8.293930 9.090553 4.881026 10.222177 8.077253 0.000000 5.639321 3.726525 3.756701 2.440713 6.285003 6.317230 5.586600 5.022189 5.553729 8.282062 7.702248 3.362514 6.047781 6.157818 6.942934 6.623576 3.801754 3.402975 2.154327 2.164065 1.081162 4.652039 2.782148 5.739472 6.464161 7.527720 7.224046 7.697892 6.917383 8.463878 7.576097 2.518710 0.000000 4.662835 3.409420 5.070598 5.507110 5.221399 5.619951 7.277604 7.475271 2.415291 4.580372 5.485990 4.063275 3.230268 1.011283 2.381007 3.214426 4.699459 5.765688 4.595388 6.139935 5.629556 6.836356 4.503750 2.016671 2.026768 3.710444 4.296228 4.559382 8.346829 4.443610 5.788391 7.075212 6.257283 0.000000 7.202915 5.152324 4.768683 6.506091 8.503894 6.959657 9.712019 10.838070 7.251814 2.602299 2.618972 6.190631 6.029886 5.148294 3.381352 3.371901 7.252078 8.538838 6.558445 8.816084 7.917656 9.787284 5.627472 6.154738 3.756963 2.171680 2.167444 1.078771 10.926253 4.036880 4.056580 9.871435 8.376880 5.616122 0.000000 3.937969 8.455295 8.436880 8.899282 2.967517 4.336128 2.073075 2.844593 5.806215 11.696566 8.974213 5.762743 5.464239 7.498257 9.554482 7.928255 4.450380 3.977669 6.576982 5.156012 6.378104 2.681823 8.032298 6.123579 8.296991 10.423396 8.974339 10.225590 1.090552 12.131296 7.829773 5.286457 7.308780 8.066625 11.091417 0.000000 4.952660 8.902525 8.603132 8.913194 4.342432 5.152152 2.091146 2.610507 6.954217 12.512620 9.663245 6.187997 6.601049 8.581474 10.486122 8.837593 4.921221 4.072208 6.742722 4.948124 6.267124 2.641052 8.232918 7.257352 9.269650 11.265041 9.763681 10.992961 1.090172 12.995246 8.514082 4.805575 7.059646 9.144765 11.787197 1.789494 0.000000 4.202015 8.761810 8.294614 9.035455 3.765659 3.994551 2.022956 3.758961 6.748849 11.865085 8.561970 5.934385 5.845219 8.061687 9.885110 7.973309 4.708261 4.347322 6.760780 5.504116 6.638614 3.230352 8.152257 6.785551 8.598990 10.562884 8.820053 10.135591 1.086745 12.490518 7.289435 5.691034 7.567794 8.774182 10.881186 1.790646 1.796992 0.000000 8.278524 5.240432 6.559490 7.126620 9.113868 8.802360 11.013278 11.388079 6.533738 2.091837 6.198798 7.222392 6.709339 4.523793 2.659124 4.929446 8.244307 9.397637 7.413140 9.522521 8.595743 10.656001 6.485751 5.914109 3.922759 2.704233 4.945531 4.017496 12.181834 1.091372 7.278699 10.484430 8.915831 4.120820 4.524836 12.012661 13.007229 12.471586 0.000000 8.029158 4.013284 5.392529 5.639687 8.949127 8.598216 10.483231 10.700680 6.325776 2.091030 6.176663 6.451148 6.652080 4.504906 2.657340 4.925402 7.604224 8.629937 6.348608 8.522128 7.441566 10.000694 5.227136 5.799533 3.915263 2.697156 4.930354 4.000298 11.758088 1.091394 7.250095 9.433643 7.599415 4.060933 4.499980 11.698011 12.486114 12.118196 1.780294 0.000000 9.407999 5.636517 6.672802 7.147096 10.381572 9.819450 11.991673 12.368817 7.872308 2.014908 6.691356 7.977643 7.947114 5.861331 3.730448 5.878845 9.141666 10.245825 7.943515 10.191658 9.095120 11.609727 6.751980 7.229608 5.056531 3.240546 5.565557 4.350430 13.252384 1.088022 7.946713 11.129987 9.250245 5.514667 4.499460 13.198490 14.029847 13.528086 1.790881 1.791373 0.000000 5.145104 6.532177 5.349451 7.473485 6.440752 4.057659 7.046245 8.893264 7.056902 6.693678 2.017869 5.398521 4.870003 5.915725 5.893557 3.730915 5.766023 6.944853 6.290346 7.707914 7.429495 7.695974 6.306211 5.949458 5.058981 5.571330 3.240474 4.360630 7.967147 7.948929 1.087501 8.688935 8.233261 6.871939 4.524861 8.306747 8.869794 7.549172 8.162365 8.125047 8.708013 0.000000 4.126093 6.087383 5.491168 7.443933 5.296175 3.301077 6.568256 8.287189 5.740936 6.207060 2.095567 4.877978 3.509392 4.613276 4.965779 2.678870 5.138022 6.442461 5.987910 7.365138 7.182113 7.144613 6.142259 4.605949 3.950183 4.958584 2.719654 4.031223 7.429997 7.292804 1.091449 8.385356 8.087791 5.600755 4.543054 7.544049 8.430058 7.118097 7.290026 7.479821 8.169061 1.786134 0.000000 3.599601 5.024100 4.015519 6.004113 4.997534 2.758156 5.649138 7.301787 5.452404 6.170458 2.100608 3.619314 3.376582 4.542999 4.917926 2.655789 4.019636 5.247956 4.578974 5.997270 5.726107 6.120051 4.763973 4.412425 3.900509 4.921286 2.700518 4.005371 6.730376 7.243397 1.090742 7.009021 6.580914 5.497282 4.522094 7.039821 7.617043 6.511608 7.451277 7.210479 8.121795 1.787580 1.781300 0.000000 2.287437 4.323363 4.493726 5.919639 3.439409 2.515322 5.229411 6.419908 3.152314 5.744428 3.400027 2.934892 1.033741 2.409823 3.759545 1.793469 3.174943 4.554228 4.161833 5.460715 5.315911 5.402769 4.574975 2.037111 2.435181 4.417342 2.964374 4.170575 6.250816 6.420911 2.916714 6.497427 6.271762 3.409206 5.108018 6.187319 7.212678 6.318443 6.328738 6.299044 7.458123 3.948084 2.604516 2.522898 0.000000 C15H14F3N5O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,-1.503,-.2744;-1.597,2.2651,-.2472;-1.288,1.9937,1.8851;-.8427,3.9135,.9593;2.9374,-1.7872,-1.2744;1.8565,-2.2373,.9839;4.6731,-.581,.6085;5.3521,1.0612,-.7934;.6252,-.2834,-2.7555;-5.6948,.1801,-.3508;-2.6287,-2.1719,2.2832;.7618,.8038,.3275;.3823,-1.6775,-.928;-1.4672,-.6654,-1.9548;-3.5854,-.2569,-1.173;-2.0421,-1.481,.1642;1.9608,.3091,.1002;3.1294,1.0808,.0738;.6394,2.1147,.5159;2.9749,2.4579,.2239;1.7114,2.9962,.4522;4.5114,.5282,-.1142;-.7815,2.5767,.7813;-.0792,-.8308,-1.9386;-2.4017,-.817,-.9338;-4.4819,-.3602,-.1878;-2.9501,-1.5517,1.1465;-4.2203,-1.0004,1.0238;5.8734,-1.3463,.3613;-5.9723,.8682,-1.5836;-1.2964,-2.7099,2.4166;3.8513,3.0917,.1618;1.5633,4.06,.5761;-1.7811,-.0787,-2.7163;-4.952,-1.0576,1.8145;5.8394,-1.7379,-.656;6.7565,-.7216,.4965;5.849,-2.1566,1.085;-5.8835,.19,-2.4341;-5.2888,1.7082,-1.7192;-6.9965,1.2213,-1.4828;-1.264,-3.1312,3.4187;-1.118,-3.4908,1.6752;-.5424,-1.9291,2.3098;-.33,-1.8682,-.2034; 0.2387724 0.0983752 0.0858044 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.44D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.62D-07 NBFU= 772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.60642437261 -2078.60642437288 -0.000000000272 -2078.60642437 2 2.072242668859e+03 -1.225014898870e+04 4.418997995852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414266661 LenY= 1413617831 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13999 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.36% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.77D-14 1.00D-09 XBig12= 3.09D+02 5.30D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.77D-14 1.00D-09 XBig12= 1.00D+02 2.04D+00. 135 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 8.78D-01 9.07D-02. 135 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 6.89D-03 6.10D-03. 135 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 2.87D-05 3.95D-04. 128 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 5.58D-08 1.38D-05. 73 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 8.27D-11 6.95D-07. 6 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 1.16D-13 2.95D-08. 2 vectors produced by pass 8 Test12= 7.77D-14 1.00D-09 XBig12= 1.76D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 884 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.947 -22.286 236.035 -9.421 -20.671 209.749 449.254 -28.475 367.090 -37.363 -41.976 353.481 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT167647.300S Sat Sep 7 11:55:12 2024 -89.09078 -24.74098 -24.73591 -24.73574 -19.19170 -19.18294 -19.18243 -19.13905 -19.13875 -19.13833 -19.11810 -14.37680 -14.37499 -14.36716 -14.33664 -14.33009 -10.45773 -10.33630 -10.33344 -10.31388 -10.30110 -10.29873 -10.28860 -10.28015 -10.25219 -10.24591 -10.24085 -10.23651 -10.23585 -10.23355 -10.18985 -8.15180 -6.11489 -6.11380 -6.11307 -1.34506 -1.25847 -1.25438 -1.14763 -1.13566 -1.11099 -1.10556 -1.08806 -1.05096 -1.03525 -1.02876 -1.02110 -0.95868 -0.93449 -0.91188 -0.87167 -0.85273 -0.81435 -0.77556 -0.75683 -0.74434 -0.73251 -0.71735 -0.70393 -0.68756 -0.68078 -0.64788 -0.63045 -0.62315 -0.62291 -0.61131 -0.60451 -0.58911 -0.58339 -0.56840 -0.56531 -0.54827 -0.53735 -0.52674 -0.51743 -0.51005 -0.50772 -0.50345 -0.50108 -0.49932 -0.49723 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.387045 -0.023130 -0.035834 -0.129087 -0.021807 -0.121834 -0.029746 -0.208580 -0.243135 -0.158976 -0.163536 0.420094 -0.258701 -0.270419 -0.054583 -0.173892 -0.845380 0.286687 -0.423878 -0.023145 -0.368744 -0.097006 0.685051 0.072292 -0.366507 0.248250 0.392717 -0.492201 -0.205922 -0.225696 -0.241355 0.166070 0.164658 0.314543 0.139931 0.180848 0.162457 0.164573 0.161012 0.164922 0.163322 0.162480 0.170547 0.185076 0.390520 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C 0.387045 -0.023130 -0.035834 -0.129087 -0.021807 -0.121834 -0.029746 -0.208580 -0.243135 -0.158976 -0.163536 0.420094 0.131819 0.044124 -0.054583 -0.173892 -0.845380 0.286687 -0.423878 0.142925 -0.204086 -0.097006 0.685051 0.072292 -0.366507 0.248250 0.392717 -0.352270 0.301955 0.263560 0.276748 0.00000 -7.26636436e-01 9.61350466e-01 9.45409015e-01 3.31946698e+02 -2.22859589e+01 2.36035498e+02 -9.42064579e+00 -2.06712231e+01 2.09748868e+02 -2.0452 -1.6160 -0.1999 -0.0002 0.0008 0.0010 12.4686 15.7113 20.9558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4624 15.7090 20.9543 27.9038 49.0437 54.6743 58.3019 68.6864 73.2137 83.9492 92.4134 104.2648 113.1551 124.8887 127.0978 150.6044 156.2386 178.0610 181.0763 202.9371 213.3227 223.8859 228.7235 241.0312 248.6986 256.6297 261.9549 264.3674 274.8330 314.2110 324.7868 339.1022 348.8819 369.5956 383.9049 414.2702 430.0376 441.0827 460.4049 500.5748 519.9022 522.9551 540.0112 567.4717 591.6004 609.7808 630.9085 646.5931 671.5565 676.0910 694.8503 698.7279 708.4151 718.2663 738.0553 754.8984 779.4691 788.6441 798.9245 808.6286 812.3504 829.2416 861.2329 884.4603 912.9027 945.6819 971.2226 990.9473 1007.6811 1010.1948 1025.2646 1074.4413 1080.3978 1108.4859 1115.1393 1118.4449 1133.3890 1150.3117 1158.4731 1166.0180 1172.3279 1172.7730 1183.7858 1189.1951 1217.9727 1221.4210 1222.1400 1247.5073 1294.2273 1308.2663 1322.6188 1326.5384 1354.7870 1376.6251 1394.0273 1410.0092 1444.8970 1467.6941 1481.2564 1483.7863 1486.4183 1488.6833 1491.2223 1492.3791 1495.0443 1497.8515 1511.8831 1532.5162 1547.7984 1601.3048 1606.1181 1628.8516 1641.7586 1788.3202 1792.5439 3042.3866 3046.3743 3054.0377 3115.7801 3124.0349 3135.3102 3150.2110 3156.4125 3168.8162 3195.1001 3196.4751 3220.1146 3241.1894 3609.5419 8.0120 8.9280 5.8825 13.7604 5.8466 4.6470 7.1681 4.3725 3.1010 5.9457 8.0387 3.8811 1.6395 6.8624 3.4680 6.5794 6.7176 4.1894 1.2705 4.3231 1.9169 9.4777 4.6555 6.7228 7.3126 5.7390 8.6756 2.2817 8.4308 5.5768 7.3030 5.4258 9.4256 5.5107 9.2368 8.9799 8.1530 4.9024 9.6244 7.7855 6.9192 10.8801 11.0127 11.3218 10.0670 4.0540 5.8793 1.5596 7.4086 7.6679 3.7648 4.3742 8.9698 8.7731 3.7622 5.7811 4.5597 4.6618 5.2345 4.1781 4.2040 2.4152 4.7018 1.6802 2.8788 3.8509 7.2830 5.3626 1.3938 9.6360 7.4174 2.2203 7.2205 5.9864 3.1857 6.3809 11.0980 4.1850 1.2796 2.0640 1.4027 1.2683 1.9380 1.6463 1.7962 1.9651 1.9682 3.5499 9.3621 3.1180 12.1240 9.6842 7.1430 2.3911 4.0168 2.4463 1.9582 1.2445 1.7880 1.0581 1.0446 1.3490 1.9361 1.2291 1.0695 1.0637 1.3740 2.5930 1.7287 6.5362 8.1882 7.1963 6.6520 8.5794 10.0058 1.0298 1.0306 1.0291 1.1073 1.1072 1.1082 1.1061 1.1059 1.1070 1.0912 1.0806 1.0949 1.0941 1.0767 0.0007 0.0013 0.0015 0.0063 0.0083 0.0082 0.0144 0.0122 0.0098 0.0247 0.0404 0.0249 0.0124 0.0631 0.0330 0.0879 0.0966 0.0783 0.0245 0.1049 0.0514 0.2799 0.1435 0.2301 0.2665 0.2227 0.3508 0.0940 0.3752 0.3244 0.4539 0.3676 0.6760 0.4435 0.8021 0.9080 0.8883 0.5620 1.2020 1.1494 1.1019 1.7531 1.8921 2.1481 2.0759 0.8881 1.3788 0.3842 1.9686 2.0651 1.0710 1.2582 2.6522 2.6667 1.2075 1.9411 1.6322 1.7083 1.9685 1.6096 1.6346 0.9785 2.0547 0.7744 1.4136 2.0291 4.0476 3.1026 0.8339 5.7937 4.5938 1.5102 4.9657 4.3339 2.3341 4.7029 8.3995 3.2627 1.0118 1.6533 1.1358 1.0278 1.6001 1.3717 1.5699 1.7273 1.7320 3.2550 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flupyrsulfuron-methyl-Na CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3680.3592281188 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573285040 0.000000 5.159290 0.000000 5.217845 2.171561 0.000000 6.207332 2.177534 2.177366 0.000000 1.449746 6.167473 6.490840 7.195534 0.000000 1.458585 5.806382 5.347955 6.716964 2.543818 0.000000 3.028280 6.938795 6.617598 7.123667 2.830634 3.288970 0.000000 4.309959 7.073741 7.220358 7.041437 3.764997 5.124252 2.263438 0.000000 3.055886 4.210073 5.511812 5.793755 3.130800 4.395177 5.271698 5.291653 0.000000 7.805804 4.598879 5.263869 6.260784 8.901624 8.040360 10.439945 11.090795 6.777877 0.000000 5.267224 5.211055 4.394178 6.478833 6.617181 4.670100 7.658494 9.143984 6.288395 4.676648 0.000000 2.653536 2.833700 2.836124 3.555761 3.743316 3.298117 4.158667 4.732095 3.271912 6.522062 4.916962 0.000000 1.686388 4.463799 4.917385 6.026716 2.580882 2.478349 4.687672 5.676079 2.311396 6.380805 4.429748 2.806659 0.000000 3.878941 3.394261 4.674162 5.463360 4.595908 4.706821 6.654394 7.129728 2.272699 4.600043 4.645431 3.512296 2.345055 0.000000 5.722520 3.342392 4.437959 5.427850 6.700740 6.179720 8.454695 9.042164 4.498246 2.305752 4.065509 4.719685 4.221464 2.294551 0.000000 3.993362 3.794894 3.950170 5.583159 5.192261 4.055018 6.789819 7.877477 4.132077 4.045574 2.304692 3.620730 2.666328 2.342276 2.380869 0.000000 1.850711 4.074874 4.071588 4.646361 2.690296 2.697388 2.899535 3.586799 3.207789 7.669922 5.655523 1.316747 2.737786 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6.511285 4.761050 5.582631 5.312047 2.393923 4.730142 4.297424 4.439677 4.293633 3.622958 4.246582 1.517456 3.799352 2.549258 5.745745 0.000000 2.691944 3.840536 4.905064 5.611520 3.233600 3.777112 5.397664 5.864355 1.209641 5.922661 5.111049 2.918000 1.396864 1.397897 3.634420 2.949216 3.101266 4.242647 3.900998 4.981953 4.854720 5.123455 4.416153 0.000000 4.431998 3.258581 4.133536 5.328363 5.437203 4.881248 7.244727 7.979209 3.572850 3.489837 3.498077 3.771672 2.913877 1.392384 1.331275 1.332596 4.622537 5.933795 4.465947 6.400948 5.777393 7.090284 4.133223 2.530531 0.000000 6.510604 3.901105 4.476498 5.729261 7.633097 6.713573 9.192234 9.954653 5.716803 1.337746 3.580872 5.396086 5.093493 3.507736 1.336077 2.707917 6.483776 7.751001 5.731365 7.982181 7.073343 9.037460 4.822637 4.761390 2.256714 0.000000 5.080095 4.282639 3.984700 5.860384 6.370184 4.857980 7.703549 8.917204 5.442135 3.574099 1.334270 4.471893 3.927335 3.549998 2.731310 1.339467 5.354801 6.711285 5.169589 7.213390 6.549388 7.847926 4.677570 4.275444 2.273301 2.355052 0.000000 6.302938 4.377256 4.278392 5.963078 7.558692 6.201514 8.912926 9.959039 6.186765 2.336094 2.343439 5.344315 5.044954 4.069890 2.404561 2.390450 6.385388 7.697539 5.794674 8.023067 7.175226 8.937265 4.967848 5.094432 2.678285 1.395082 1.390072 0.000000 4.000289 8.319815 8.047476 8.551471 3.389588 4.161328 1.444809 2.720506 6.195789 11.690134 8.755643 5.545430 5.650136 7.727349 9.644145 7.919094 4.256396 3.674589 6.276729 4.784534 6.015591 2.365275 7.736490 6.402237 8.392438 10.416619 8.860714 10.121272 0.000000 8.350776 4.783353 5.936456 6.484850 9.302150 8.804892 10.964919 11.353555 6.798970 1.438842 5.947621 7.000354 6.876828 4.773415 2.670489 4.901015 8.129034 9.253860 7.048140 9.265326 8.228720 10.591680 5.954516 6.143361 4.001455 2.382948 4.737356 3.655097 12.206801 0.000000 4.369042 5.651304 4.733564 6.796991 5.692141 3.495270 6.590654 8.290250 6.027579 5.946126 1.442999 4.576858 3.882039 4.828931 4.913467 2.671953 5.008961 6.280646 5.535112 7.053942 6.742817 7.114902 5.557681 4.897003 4.003694 4.738286 2.385254 3.662139 7.582196 7.118154 0.000000 5.000417 5.525801 5.530561 4.831602 5.167290 5.749165 3.789928 2.699531 5.505380 9.993372 8.613781 3.847895 5.997242 6.847053 8.264345 7.459377 3.364611 2.138321 3.375814 1.083357 2.161614 2.661510 4.702290 5.936899 7.455009 9.026642 8.293930 9.090553 4.881026 10.222177 8.077253 0.000000 5.639321 3.726525 3.756701 2.440713 6.285003 6.317230 5.586600 5.022189 5.553729 8.282062 7.702248 3.362514 6.047781 6.157818 6.942934 6.623576 3.801754 3.402975 2.154327 2.164065 1.081162 4.652039 2.782148 5.739472 6.464161 7.527720 7.224046 7.697892 6.917383 8.463878 7.576097 2.518710 0.000000 4.662835 3.409420 5.070598 5.507110 5.221399 5.619951 7.277604 7.475271 2.415291 4.580372 5.485990 4.063275 3.230268 1.011283 2.381007 3.214426 4.699459 5.765688 4.595388 6.139935 5.629556 6.836356 4.503750 2.016671 2.026768 3.710444 4.296228 4.559382 8.346829 4.443610 5.788391 7.075212 6.257283 0.000000 7.202915 5.152324 4.768683 6.506091 8.503894 6.959657 9.712019 10.838070 7.251814 2.602299 2.618972 6.190631 6.029886 5.148294 3.381352 3.371901 7.252078 8.538838 6.558445 8.816084 7.917656 9.787284 5.627472 6.154738 3.756963 2.171680 2.167444 1.078771 10.926253 4.036880 4.056580 9.871435 8.376880 5.616122 0.000000 3.937969 8.455295 8.436880 8.899282 2.967517 4.336128 2.073075 2.844593 5.806215 11.696566 8.974213 5.762743 5.464239 7.498257 9.554482 7.928255 4.450380 3.977669 6.576982 5.156012 6.378104 2.681823 8.032298 6.123579 8.296991 10.423396 8.974339 10.225590 1.090552 12.131296 7.829773 5.286457 7.308780 8.066625 11.091417 0.000000 4.952660 8.902525 8.603132 8.913194 4.342432 5.152152 2.091146 2.610507 6.954217 12.512620 9.663245 6.187997 6.601049 8.581474 10.486122 8.837593 4.921221 4.072208 6.742722 4.948124 6.267124 2.641052 8.232918 7.257352 9.269650 11.265041 9.763681 10.992961 1.090172 12.995246 8.514082 4.805575 7.059646 9.144765 11.787197 1.789494 0.000000 4.202015 8.761810 8.294614 9.035455 3.765659 3.994551 2.022956 3.758961 6.748849 11.865085 8.561970 5.934385 5.845219 8.061687 9.885110 7.973309 4.708261 4.347322 6.760780 5.504116 6.638614 3.230352 8.152257 6.785551 8.598990 10.562884 8.820053 10.135591 1.086745 12.490518 7.289435 5.691034 7.567794 8.774182 10.881186 1.790646 1.796992 0.000000 8.278524 5.240432 6.559490 7.126620 9.113868 8.802360 11.013278 11.388079 6.533738 2.091837 6.198798 7.222392 6.709339 4.523793 2.659124 4.929446 8.244307 9.397637 7.413140 9.522521 8.595743 10.656001 6.485751 5.914109 3.922759 2.704233 4.945531 4.017496 12.181834 1.091372 7.278699 10.484430 8.915831 4.120820 4.524836 12.012661 13.007229 12.471586 0.000000 8.029158 4.013284 5.392529 5.639687 8.949127 8.598216 10.483231 10.700680 6.325776 2.091030 6.176663 6.451148 6.652080 4.504906 2.657340 4.925402 7.604224 8.629937 6.348608 8.522128 7.441566 10.000694 5.227136 5.799533 3.915263 2.697156 4.930354 4.000298 11.758088 1.091394 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7.458123 3.948084 2.604516 2.522898 0.000000 C15H14F3N5O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 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0.2387724 0.0983752 0.0858044 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.44D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.62D-07 NBFU= 772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.60642437276 -2078.60642437271 0.000000000048 -2078.60642437 2 2.072242668817e+03 -1.225014898882e+04 4.418997996013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414266661 LenY= 1413617831 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1619.100S Sat Sep 7 11:58:36 2024 -89.09078 -24.74098 -24.73591 -24.73574 -19.19170 -19.18294 -19.18243 -19.13905 -19.13875 -19.13833 -19.11810 -14.37680 -14.37499 -14.36716 -14.33664 -14.33009 -10.45773 -10.33630 -10.33344 -10.31388 -10.30110 -10.29873 -10.28860 -10.28015 -10.25219 -10.24591 -10.24085 -10.23651 -10.23585 -10.23355 -10.18985 -8.15180 -6.11489 -6.11380 -6.11307 -1.34506 -1.25847 -1.25438 -1.14763 -1.13566 -1.11099 -1.10556 -1.08806 -1.05096 -1.03525 -1.02876 -1.02110 -0.95868 -0.93449 -0.91188 -0.87167 -0.85273 -0.81435 -0.77556 -0.75683 -0.74434 -0.73251 -0.71735 -0.70393 -0.68756 -0.68078 -0.64788 -0.63045 -0.62315 -0.62291 -0.61131 -0.60451 -0.58911 -0.58339 -0.56840 -0.56531 -0.54827 -0.53735 -0.52674 -0.51743 -0.51005 -0.50772 -0.50345 -0.50108 -0.49932 -0.49723 -0.49062 -0.48902 -0.48808 -0.48079 -0.47650 -0.46627 -0.46200 -0.45982 -0.45545 -0.45161 -0.45045 -0.44095 -0.43981 -0.43494 -0.43321 -0.42813 -0.41657 -0.38670 -0.38520 -0.38122 -0.37940 -0.37382 -0.36988 -0.35891 -0.35697 -0.34868 -0.34475 -0.33934 -0.33052 -0.32530 -0.31931 -0.31415 -0.30795 -0.30422 -0.30107 -0.29702 -0.29500 -0.25331 -0.10117 -0.09065 -0.04587 -0.03149 -0.01177 -0.00974 -0.00222 0.00427 0.00765 0.00972 0.01519 0.02023 0.02109 0.02515 0.02875 0.03442 0.03736 0.04082 0.04397 0.04589 0.04676 0.04971 0.05333 0.05690 0.05994 0.06152 0.06385 0.07017 0.07291 0.07528 0.08152 0.08356 0.08494 0.09013 0.09294 0.09646 0.09887 0.10183 0.10406 0.10839 0.11191 0.11419 0.11572 0.11671 0.11888 0.12393 0.12728 0.13101 0.13371 0.13629 0.13797 0.14046 0.14084 0.14447 0.14803 0.14886 0.15233 0.15420 0.15606 0.15792 0.15927 0.16134 0.16712 0.17099 0.17342 0.17546 0.17598 0.17864 0.18190 0.18533 0.18746 0.18925 0.19343 0.19525 0.19680 0.19774 0.20322 0.20395 0.20775 0.20947 0.21164 0.21608 0.21976 0.22101 0.22587 0.22865 0.23047 0.23611 0.23830 0.23888 0.24378 0.24519 0.24702 0.25129 0.25323 0.25625 0.25728 0.25855 0.26250 0.26315 0.26885 0.27093 0.27320 0.27674 0.28049 0.28357 0.28514 0.28782 0.29108 0.29487 0.29558 0.29840 0.30120 0.30402 0.30955 0.31448 0.31557 0.31690 0.31846 0.32251 0.32551 0.32593 0.33081 0.33259 0.33386 0.33782 0.33982 0.34169 0.34403 0.34737 0.34898 0.35317 0.35417 0.35830 0.36190 0.36539 0.36765 0.37112 0.37513 0.37789 0.38176 0.38393 0.38481 0.39130 0.39435 0.39910 0.40231 0.40526 0.40814 0.41177 0.41451 0.42007 0.42466 0.42814 0.42870 0.43606 0.43715 0.44254 0.44544 0.44759 0.45151 0.45280 0.46426 0.46809 0.47288 0.47756 0.48162 0.48396 0.49193 0.49430 0.49555 0.49657 0.50135 0.50545 0.51337 0.51748 0.52071 0.52618 0.52814 0.53260 0.54376 0.54908 0.55791 0.56207 0.56694 0.57313 0.57526 0.58314 0.58714 0.59871 0.60266 0.60688 0.61296 0.61790 0.62224 0.62718 0.63575 0.64276 0.64497 0.64756 0.65453 0.65817 0.66943 0.67168 0.67613 0.67818 0.68296 0.68495 0.69072 0.70122 0.70672 0.71170 0.71372 0.72438 0.72679 0.73224 0.73350 0.73756 0.74037 0.74688 0.75981 0.76294 0.76641 0.77049 0.77500 0.78377 0.78908 0.79507 0.79940 0.80805 0.81937 0.82397 0.83111 0.84848 0.85140 0.85785 0.86623 0.87268 0.88342 0.89425 0.89987 0.90731 0.90989 0.91675 0.92657 0.92953 0.93995 0.94021 0.95113 0.95944 0.96063 0.96909 0.97891 0.97955 0.99007 1.00184 1.00411 1.00642 1.01406 1.02006 1.02576 1.03371 1.03563 1.03903 1.04832 1.05500 1.06035 1.06319 1.07424 1.07943 1.08240 1.08684 1.09391 1.10555 1.11048 1.11739 1.12194 1.13847 1.14166 1.15104 1.15649 1.16511 1.16865 1.17542 1.17906 1.19261 1.19335 1.19834 1.20553 1.21978 1.22484 1.23135 1.23893 1.24973 1.25988 1.26313 1.26592 1.27271 1.27860 1.29051 1.29148 1.30036 1.30372 1.30923 1.31619 1.32721 1.33215 1.33574 1.34645 1.35475 1.36482 1.37330 1.37820 1.38966 1.39693 1.40095 1.41266 1.41996 1.42242 1.42866 1.43846 1.44164 1.44692 1.45236 1.46671 1.47568 1.48517 1.48974 1.49400 1.49619 1.50584 1.51333 1.52331 1.52852 1.53028 1.53172 1.54277 1.54860 1.55162 1.56072 1.56474 1.56944 1.57817 1.58634 1.59207 1.59839 1.61147 1.61304 1.62018 1.62986 1.63751 1.64248 1.65085 1.65098 1.66513 1.67201 1.67722 1.68433 1.68863 1.69151 1.69986 1.70393 1.71230 1.71313 1.71817 1.72786 1.73495 1.74539 1.75821 1.76491 1.77879 1.78575 1.78910 1.80320 1.80539 1.80844 1.81112 1.81905 1.82091 1.83347 1.85124 1.86307 1.87761 1.88774 1.90003 1.91037 1.91869 1.92360 1.93172 1.93264 1.94016 1.95193 1.96801 1.97838 1.98190 1.99390 2.00746 2.01413 2.02109 2.03368 2.03980 2.05034 2.06107 2.06478 2.07174 2.08104 2.09144 2.09783 2.11138 2.11680 2.12139 2.12472 2.13255 2.14946 2.15492 2.17968 2.18730 2.20010 2.21678 2.22999 2.24299 2.26301 2.28959 2.31699 2.34279 2.35844 2.36141 2.37543 2.42263 2.42411 2.42801 2.43188 2.43598 2.44509 2.44985 2.47747 2.48539 2.49664 2.50827 2.51385 2.51671 2.52021 2.52806 2.53041 2.54479 2.55095 2.56166 2.56830 2.57647 2.58513 2.60001 2.62148 2.64488 2.65486 2.66474 2.67124 2.67568 2.68725 2.69945 2.70949 2.72234 2.73678 2.74534 2.75074 2.76599 2.77565 2.78156 2.79028 2.79477 2.80510 2.81163 2.81680 2.81896 2.82820 2.83331 2.84362 2.84773 2.85879 2.86499 2.87390 2.87942 2.88962 2.89091 2.90176 2.91215 2.91671 2.91986 2.94824 2.95415 2.96181 2.97497 2.97675 2.98674 2.99587 2.99845 3.01648 3.02150 3.02862 3.04227 3.04693 3.05095 3.05994 3.06871 3.08040 3.09275 3.11266 3.12695 3.14389 3.15485 3.18044 3.20062 3.21292 3.22026 3.23358 3.23731 3.25130 3.28634 3.30059 3.34501 3.36529 3.37153 3.37733 3.39910 3.40986 3.42965 3.44841 3.47214 3.49803 3.52059 3.53307 3.55410 3.56950 3.58764 3.59088 3.61221 3.62260 3.68398 3.69451 3.70233 3.72148 3.72616 3.73266 3.75124 3.75527 3.76228 3.77230 3.77554 3.78587 3.78727 3.80729 3.84660 3.88188 3.88795 3.89105 3.92187 3.93592 3.95301 3.95720 3.97095 3.97612 3.98690 4.01086 4.02631 4.03583 4.04757 4.07248 4.07341 4.09687 4.11358 4.16091 4.18145 4.19678 4.20931 4.28530 4.35625 4.39905 4.43072 4.55323 4.59759 4.67473 4.69054 4.74385 4.92807 4.93657 4.96071 5.01073 5.01365 5.02979 5.06064 5.07139 5.09781 5.13088 5.14699 5.18109 5.18770 5.19637 5.20358 5.21349 5.26925 5.29320 5.33155 5.36230 5.38492 5.39800 5.61884 5.76624 5.83040 5.83548 5.84685 6.30928 6.35735 6.38280 6.39944 6.41074 6.48340 6.50556 6.74444 6.76740 8.21175 17.40902 17.46201 17.56012 23.51084 23.64479 23.73612 23.83163 23.85289 23.88667 23.89772 23.90619 23.91268 23.91817 23.92610 23.95527 24.01497 24.09042 24.09435 35.53485 35.58898 35.65083 35.68420 35.72325 49.86666 49.89256 49.93979 49.94381 49.97260 50.00442 50.02939 66.74266 66.76287 66.82289 189.32607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.387045 -0.023130 -0.035834 -0.129087 -0.021807 -0.121834 -0.029746 -0.208580 -0.243135 -0.158976 -0.163536 0.420094 -0.258701 -0.270419 -0.054583 -0.173892 -0.845380 0.286687 -0.423878 -0.023145 -0.368744 -0.097006 0.685051 0.072292 -0.366508 0.248250 0.392717 -0.492201 -0.205922 -0.225696 -0.241355 0.166070 0.164658 0.314543 0.139931 0.180848 0.162457 0.164573 0.161012 0.164922 0.163322 0.162480 0.170547 0.185076 0.390520 -0.00000 -1.8469 2.4435 2.4030 3.8931 -170.2073 -175.6218 -190.9831 2.4467 21.7705 -2.6967 8.7301 3.3156 -12.0457 2.4467 21.7705 -2.6967 -36.1080 53.4261 30.6782 18.8617 0.2880 9.7125 -46.6617 3.6879 14.5395 19.2434 -10261.2273 -3289.9786 -1809.3796 -654.6524 547.4724 40.9029 -10.6015 62.1561 -24.3096 -2327.7581 -2132.1674 -856.8046 -6.7001 37.4398 -39.2577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON33 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction flupyrsulfuron-methyl-Na CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6064244 RMSD=1.066e-09 Dipole=0.924851,-1.1954517,-0.2480709 Quadrupole=-3.6623145,-0.4090343,4.0713488,14.5509942,-10.3253217,0.3049088 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.8149127911 0.9815533441 1.4235959819 0 1.3797701433 -1.0083939554 -2.1051973349 0 1.7211351787 -2.3684876512 -0.4470984439 0 0.9338420143 -3.1279173753 -2.3297452789 0 -3.0589644583 1.6960116332 1.214674888 0 -1.3446485498 0.6212924383 2.7564626043 0 -4.22323559 -0.7677315495 1.9807883671 0 -5.3597934617 -1.0441711008 0.0430140481 0 -1.3552126091 2.108919557 -1.3792886739 0 5.362256013 1.2427675892 -1.6342772744 0 3.3160787661 0.4738753322 2.5000907859 0 -0.6356619523 -0.8247120775 -0.1217282927 0 -0.522441608 1.8375329 0.7597278118 0 0.895545204 2.1891842987 -1.0746488728 0 3.1278945557 1.7407756783 -1.358394619 0 2.103209677 1.3735689428 0.7590839471 0 -1.8237029415 -0.5393635724 0.3691451872 0 -2.9842521702 -1.2646938471 0.0707542865 0 -0.5258505102 -1.8408296037 -0.9728810381 0 -2.8581683822 -2.2938876862 -0.8606756542 0 -1.6102391241 -2.5984291808 -1.3975212227 0 -4.3329476509 -0.9996873184 0.6720359949 0 0.8868694301 -2.0902324808 -1.4675451089 0 -0.4175018095 2.0424841527 -0.6180285864 0 2.0938696038 1.7475645687 -0.5199202133 0 4.2772185134 1.2840184851 -0.8528958296 0 3.2610493037 0.8983902199 1.2363525577 0 4.4121095609 0.8316183234 0.4598841602 0 -5.4055498399 -0.2816150239 2.6540613944 0 5.2340119346 1.6797560231 -2.9991437318 0 2.1081751438 0.5127594645 3.2885730066 0 -3.743499022 -2.8462353128 -1.1518191374 0 -1.4831331334 -3.3938900291 -2.1186296782 0 0.9447357857 2.372951892 -2.0678771237 0 5.344916431 0.4495429477 0.8441204955 0 -5.6520348285 0.7070977756 2.2654808789 0 -6.2391337365 -0.967035081 2.4997511174 0 -5.132058722 -0.2235232596 3.70422404 0 4.9326358919 2.7277513449 -3.043543431 0 4.5016575305 1.0709835339 -3.5322414394 0 6.2248956862 1.5493643207 -3.4291883148 0 2.3903217869 0.0968766392 4.2529861438 0 1.7580362206 1.5393119386 3.4104478862 0 1.3196462371 -0.0879487971 2.8335020249 0 0.3787995888 1.5904504651 1.2016941372 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8149,.9816,1.4236;1.3798,-1.0084,-2.1052;1.7211,-2.3685,-.4471;.9338,-3.1279,-2.3297;-3.059,1.696,1.2147;-1.3446,.6213,2.7565;-4.2232,-.7677,1.9808;-5.3598,-1.0442,.043;-1.3552,2.1089,-1.3793;5.3623,1.2428,-1.6343;3.3161,.4739,2.5001;-.6357,-.8247,-.1217;-.5224,1.8375,.7597;.8955,2.1892,-1.0746;3.1279,1.7408,-1.3584;2.1032,1.3736,.7591;-1.8237,-.5394,.3691;-2.9843,-1.2647,.0708;-.5259,-1.8408,-.9729;-2.8582,-2.2939,-.8607;-1.6102,-2.5984,-1.3975;-4.3329,-.9997,.672;.8869,-2.0902,-1.4675;-.4175,2.0425,-.618;2.0939,1.7476,-.5199;4.2772,1.284,-.8529;3.261,.8984,1.2364;4.4121,.8316,.4599;-5.4055,-.2816,2.6541;5.234,1.6798,-2.9991;2.1082,.5128,3.2886;-3.7435,-2.8462,-1.1518;-1.4831,-3.3939,-2.1186;.9447,2.373,-2.0679;5.3449,.4495,.8441;-5.652,.7071,2.2655;-6.2391,-.967,2.4998;-5.1321,-.2235,3.7042;4.9326,2.7278,-3.0435;4.5017,1.071,-3.5322;6.2249,1.5494,-3.4292;2.3903,.0969,4.253;1.758,1.5393,3.4104;1.3196,-.0879,2.8335;.3788,1.5904,1.2017; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flupyrsulfuron-methyl-Na CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3680.3592281188 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573285040 0.000000 5.159290 0.000000 5.217845 2.171561 0.000000 6.207332 2.177534 2.177366 0.000000 1.449746 6.167473 6.490840 7.195534 0.000000 1.458585 5.806382 5.347955 6.716964 2.543818 0.000000 3.028280 6.938795 6.617598 7.123667 2.830634 3.288970 0.000000 4.309959 7.073741 7.220358 7.041437 3.764997 5.124252 2.263438 0.000000 3.055886 4.210073 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5.008961 6.280646 5.535112 7.053942 6.742817 7.114902 5.557681 4.897003 4.003694 4.738286 2.385254 3.662139 7.582196 7.118154 0.000000 5.000417 5.525801 5.530561 4.831602 5.167290 5.749165 3.789928 2.699531 5.505380 9.993372 8.613781 3.847895 5.997242 6.847053 8.264345 7.459377 3.364611 2.138321 3.375814 1.083357 2.161614 2.661510 4.702290 5.936899 7.455009 9.026642 8.293930 9.090553 4.881026 10.222177 8.077253 0.000000 5.639321 3.726525 3.756701 2.440713 6.285003 6.317230 5.586600 5.022189 5.553729 8.282062 7.702248 3.362514 6.047781 6.157818 6.942934 6.623576 3.801754 3.402975 2.154327 2.164065 1.081162 4.652039 2.782148 5.739472 6.464161 7.527720 7.224046 7.697892 6.917383 8.463878 7.576097 2.518710 0.000000 4.662835 3.409420 5.070598 5.507110 5.221399 5.619951 7.277604 7.475271 2.415291 4.580372 5.485990 4.063275 3.230268 1.011283 2.381007 3.214426 4.699459 5.765688 4.595388 6.139935 5.629556 6.836356 4.503750 2.016671 2.026768 3.710444 4.296228 4.559382 8.346829 4.443610 5.788391 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5.138022 6.442461 5.987910 7.365138 7.182113 7.144613 6.142259 4.605949 3.950183 4.958584 2.719654 4.031223 7.429997 7.292804 1.091449 8.385356 8.087791 5.600755 4.543054 7.544049 8.430058 7.118097 7.290026 7.479821 8.169061 1.786134 0.000000 3.599601 5.024100 4.015519 6.004113 4.997534 2.758156 5.649138 7.301787 5.452404 6.170458 2.100608 3.619314 3.376582 4.542999 4.917926 2.655789 4.019636 5.247956 4.578974 5.997270 5.726107 6.120051 4.763973 4.412425 3.900509 4.921286 2.700518 4.005371 6.730376 7.243397 1.090742 7.009021 6.580914 5.497282 4.522094 7.039821 7.617043 6.511608 7.451277 7.210479 8.121795 1.787580 1.781300 0.000000 2.287437 4.323363 4.493726 5.919639 3.439409 2.515322 5.229411 6.419908 3.152314 5.744428 3.400027 2.934892 1.033741 2.409823 3.759545 1.793469 3.174943 4.554228 4.161833 5.460715 5.315911 5.402769 4.574975 2.037111 2.435181 4.417342 2.964374 4.170575 6.250816 6.420911 2.916714 6.497427 6.271762 3.409206 5.108018 6.187319 7.212678 6.318443 6.328738 6.299044 7.458123 3.948084 2.604516 2.522898 0.000000 C15H14F3N5O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,-1.503,-.2744;-1.597,2.2651,-.2472;-1.288,1.9937,1.8851;-.8427,3.9135,.9593;2.9374,-1.7872,-1.2744;1.8565,-2.2373,.9839;4.6731,-.581,.6085;5.3521,1.0612,-.7934;.6252,-.2834,-2.7555;-5.6948,.1801,-.3508;-2.6287,-2.1719,2.2832;.7618,.8038,.3275;.3823,-1.6775,-.928;-1.4672,-.6654,-1.9548;-3.5854,-.2569,-1.173;-2.0421,-1.481,.1642;1.9608,.3091,.1002;3.1294,1.0808,.0738;.6394,2.1147,.5159;2.9749,2.4579,.2239;1.7114,2.9962,.4522;4.5114,.5282,-.1142;-.7815,2.5767,.7813;-.0792,-.8308,-1.9386;-2.4017,-.817,-.9338;-4.4819,-.3602,-.1878;-2.9501,-1.5517,1.1465;-4.2203,-1.0004,1.0238;5.8734,-1.3463,.3613;-5.9723,.8682,-1.5836;-1.2964,-2.7099,2.4166;3.8513,3.0917,.1618;1.5633,4.06,.5761;-1.7811,-.0787,-2.7163;-4.952,-1.0576,1.8145;5.8394,-1.7379,-.656;6.7565,-.7216,.4965;5.849,-2.1566,1.085;-5.8835,.19,-2.4341;-5.2888,1.7082,-1.7192;-6.9965,1.2213,-1.4828;-1.264,-3.1312,3.4187;-1.118,-3.4908,1.6752;-.5424,-1.9291,2.3098;-.33,-1.8682,-.2034; 0.2387724 0.0983752 0.0858044 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.44D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.62D-07 NBFU= 772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 783 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.60642437276 -2078.60642437 1 2.072242668832e+03 -1.225014898968e+04 4.418997996858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414266661 LenY= 1413617831 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6646 338.33 0.0001 0.000 119 120 0.70546 -2078.47175460 2 Singlet-A 3.9238 315.98 0.0053 0.000 119 121 0.70509 3 Singlet-A 4.4355 279.53 0.0046 0.000 113 120 0.23926 115 120 0.46652 116 120 0.41576 118 120 -0.10990 4 Singlet-A 4.6883 264.45 0.0005 0.000 115 120 0.17800 116 120 -0.12947 117 120 0.33832 118 120 0.56567 5 Singlet-A 4.7567 260.65 0.0014 0.000 112 121 0.12591 113 121 0.22573 115 121 0.30232 116 121 0.45129 117 120 0.21685 118 120 -0.14498 118 121 -0.15856 6 Singlet-A 4.7739 259.71 0.0049 0.000 113 121 0.12386 114 120 -0.17576 115 120 -0.12487 115 121 0.12274 116 120 0.33877 116 121 0.20278 117 120 -0.34071 118 120 0.36012 7 Singlet-A 4.8163 257.43 0.0196 0.000 111 120 -0.15233 112 120 0.26571 113 120 0.25165 114 120 -0.13722 115 120 -0.31677 116 120 0.20848 117 120 0.37135 8 Singlet-A 4.9004 253.01 0.0003 0.000 113 121 0.15621 115 121 0.22428 117 121 0.39420 118 121 0.50025 9 Singlet-A 4.9728 249.32 0.0062 0.000 114 121 -0.24497 115 121 -0.20649 116 121 0.28918 117 121 -0.32922 118 121 0.40763 10 Singlet-A 5.0075 247.60 0.0066 0.000 110 120 0.10003 111 120 0.10456 112 120 -0.31982 113 120 -0.33447 114 120 0.14735 115 120 -0.19340 116 120 0.35805 117 120 0.24988 PT58710.300S Sat Sep 7 14:01:33 2024 -89.09078 -24.74098 -24.73591 -24.73574 -19.19170 -19.18294 -19.18243 -19.13905 -19.13875 -19.13833 -19.11810 -14.37680 -14.37499 -14.36716 -14.33664 -14.33009 -10.45773 -10.33630 -10.33344 -10.31388 -10.30110 -10.29873 -10.28860 -10.28015 -10.25219 -10.24591 -10.24085 -10.23651 -10.23585 -10.23355 -10.18985 -8.15180 -6.11489 -6.11380 -6.11307 -1.34506 -1.25847 -1.25438 -1.14763 -1.13566 -1.11099 -1.10556 -1.08806 -1.05096 -1.03525 -1.02876 -1.02110 -0.95868 -0.93449 -0.91188 -0.87167 -0.85273 -0.81435 -0.77556 -0.75683 -0.74434 -0.73251 -0.71735 -0.70393 -0.68756 -0.68078 -0.64788 -0.63045 -0.62315 -0.62291 -0.61131 -0.60451 -0.58911 -0.58339 -0.56840 -0.56531 -0.54827 -0.53735 -0.52674 -0.51743 -0.51005 -0.50772 -0.50345 -0.50108 -0.49932 -0.49723 -0.49062 -0.48902 -0.48808 -0.48079 -0.47650 -0.46627 -0.46200 -0.45982 -0.45545 -0.45161 -0.45045 -0.44095 -0.43981 -0.43494 -0.43321 -0.42813 -0.41657 -0.38670 -0.38520 -0.38122 -0.37940 -0.37382 -0.36988 -0.35891 -0.35697 -0.34868 -0.34475 -0.33934 -0.33052 -0.32530 -0.31931 -0.31415 -0.30795 -0.30422 -0.30107 -0.29702 -0.29500 -0.25331 -0.10117 -0.09065 -0.04587 -0.03149 -0.01177 -0.00974 -0.00222 0.00427 0.00765 0.00972 0.01519 0.02023 0.02109 0.02515 0.02875 0.03442 0.03736 0.04082 0.04397 0.04589 0.04676 0.04971 0.05333 0.05690 0.05994 0.06152 0.06385 0.07017 0.07291 0.07528 0.08152 0.08356 0.08494 0.09013 0.09294 0.09646 0.09887 0.10183 0.10406 0.10839 0.11191 0.11419 0.11572 0.11671 0.11888 0.12393 0.12728 0.13101 0.13371 0.13629 0.13797 0.14046 0.14084 0.14447 0.14803 0.14886 0.15233 0.15420 0.15606 0.15792 0.15927 0.16134 0.16712 0.17099 0.17342 0.17546 0.17598 0.17864 0.18190 0.18533 0.18746 0.18925 0.19343 0.19525 0.19680 0.19774 0.20322 0.20395 0.20775 0.20947 0.21164 0.21608 0.21976 0.22101 0.22587 0.22865 0.23047 0.23611 0.23830 0.23888 0.24378 0.24519 0.24702 0.25129 0.25323 0.25625 0.25728 0.25855 0.26250 0.26315 0.26885 0.27093 0.27320 0.27674 0.28049 0.28357 0.28514 0.28782 0.29108 0.29487 0.29558 0.29840 0.30120 0.30402 0.30955 0.31448 0.31557 0.31690 0.31846 0.32251 0.32551 0.32593 0.33081 0.33259 0.33386 0.33782 0.33982 0.34169 0.34403 0.34737 0.34898 0.35317 0.35417 0.35830 0.36190 0.36539 0.36765 0.37112 0.37513 0.37789 0.38176 0.38393 0.38481 0.39130 0.39435 0.39910 0.40231 0.40526 0.40814 0.41177 0.41451 0.42007 0.42466 0.42814 0.42870 0.43606 0.43715 0.44254 0.44544 0.44759 0.45151 0.45280 0.46426 0.46809 0.47288 0.47756 0.48162 0.48396 0.49193 0.49430 0.49555 0.49657 0.50135 0.50545 0.51337 0.51748 0.52071 0.52618 0.52814 0.53260 0.54376 0.54908 0.55791 0.56207 0.56694 0.57313 0.57526 0.58314 0.58714 0.59871 0.60266 0.60688 0.61296 0.61790 0.62224 0.62718 0.63575 0.64276 0.64497 0.64756 0.65453 0.65817 0.66943 0.67168 0.67613 0.67818 0.68296 0.68495 0.69072 0.70122 0.70672 0.71170 0.71372 0.72438 0.72679 0.73224 0.73350 0.73756 0.74037 0.74688 0.75981 0.76294 0.76641 0.77049 0.77500 0.78377 0.78908 0.79507 0.79940 0.80805 0.81937 0.82397 0.83111 0.84848 0.85140 0.85785 0.86623 0.87268 0.88342 0.89425 0.89987 0.90731 0.90989 0.91675 0.92657 0.92953 0.93995 0.94021 0.95113 0.95944 0.96063 0.96909 0.97891 0.97955 0.99007 1.00184 1.00411 1.00642 1.01406 1.02006 1.02576 1.03371 1.03563 1.03903 1.04832 1.05500 1.06035 1.06319 1.07424 1.07943 1.08240 1.08684 1.09391 1.10555 1.11048 1.11739 1.12194 1.13847 1.14166 1.15104 1.15649 1.16511 1.16865 1.17542 1.17906 1.19261 1.19335 1.19834 1.20553 1.21978 1.22484 1.23135 1.23893 1.24973 1.25988 1.26313 1.26592 1.27271 1.27860 1.29051 1.29148 1.30036 1.30372 1.30923 1.31619 1.32721 1.33215 1.33574 1.34645 1.35475 1.36482 1.37330 1.37820 1.38966 1.39693 1.40095 1.41266 1.41996 1.42242 1.42866 1.43846 1.44164 1.44692 1.45236 1.46671 1.47568 1.48517 1.48974 1.49400 1.49619 1.50584 1.51333 1.52331 1.52852 1.53028 1.53172 1.54277 1.54860 1.55162 1.56072 1.56474 1.56944 1.57817 1.58634 1.59207 1.59839 1.61147 1.61304 1.62018 1.62986 1.63751 1.64248 1.65085 1.65098 1.66513 1.67201 1.67722 1.68433 1.68863 1.69151 1.69986 1.70393 1.71230 1.71313 1.71817 1.72786 1.73495 1.74539 1.75821 1.76491 1.77879 1.78575 1.78910 1.80320 1.80539 1.80844 1.81112 1.81905 1.82091 1.83347 1.85124 1.86307 1.87761 1.88774 1.90003 1.91037 1.91869 1.92360 1.93172 1.93264 1.94016 1.95193 1.96801 1.97838 1.98190 1.99390 2.00746 2.01413 2.02109 2.03368 2.03980 2.05034 2.06107 2.06478 2.07174 2.08104 2.09144 2.09783 2.11138 2.11680 2.12139 2.12472 2.13255 2.14946 2.15492 2.17968 2.18730 2.20010 2.21678 2.22999 2.24299 2.26301 2.28959 2.31699 2.34279 2.35844 2.36141 2.37543 2.42263 2.42411 2.42801 2.43188 2.43598 2.44509 2.44985 2.47747 2.48539 2.49664 2.50827 2.51385 2.51671 2.52021 2.52806 2.53041 2.54479 2.55095 2.56166 2.56830 2.57647 2.58513 2.60001 2.62148 2.64488 2.65486 2.66474 2.67124 2.67568 2.68725 2.69945 2.70949 2.72234 2.73678 2.74534 2.75074 2.76599 2.77565 2.78156 2.79028 2.79477 2.80510 2.81163 2.81680 2.81896 2.82820 2.83331 2.84362 2.84773 2.85879 2.86499 2.87390 2.87942 2.88962 2.89091 2.90176 2.91215 2.91671 2.91986 2.94824 2.95415 2.96181 2.97497 2.97675 2.98674 2.99587 2.99845 3.01648 3.02150 3.02862 3.04227 3.04693 3.05095 3.05994 3.06871 3.08040 3.09275 3.11266 3.12695 3.14389 3.15485 3.18044 3.20062 3.21292 3.22026 3.23358 3.23731 3.25130 3.28634 3.30059 3.34501 3.36529 3.37153 3.37733 3.39910 3.40986 3.42965 3.44841 3.47214 3.49803 3.52059 3.53307 3.55410 3.56950 3.58764 3.59088 3.61221 3.62260 3.68398 3.69451 3.70233 3.72148 3.72616 3.73266 3.75124 3.75527 3.76228 3.77230 3.77554 3.78587 3.78727 3.80729 3.84660 3.88188 3.88795 3.89105 3.92187 3.93592 3.95301 3.95720 3.97095 3.97612 3.98690 4.01086 4.02631 4.03583 4.04757 4.07248 4.07341 4.09687 4.11358 4.16091 4.18145 4.19678 4.20931 4.28530 4.35625 4.39905 4.43072 4.55323 4.59759 4.67473 4.69054 4.74385 4.92807 4.93657 4.96071 5.01073 5.01365 5.02979 5.06064 5.07139 5.09781 5.13088 5.14699 5.18109 5.18770 5.19637 5.20358 5.21349 5.26925 5.29320 5.33155 5.36230 5.38492 5.39800 5.61884 5.76624 5.83040 5.83548 5.84685 6.30928 6.35735 6.38280 6.39944 6.41074 6.48340 6.50556 6.74444 6.76740 8.21175 17.40902 17.46201 17.56012 23.51084 23.64479 23.73612 23.83163 23.85289 23.88667 23.89772 23.90619 23.91268 23.91817 23.92610 23.95527 24.01497 24.09042 24.09435 35.53485 35.58898 35.65083 35.68420 35.72325 49.86666 49.89256 49.93979 49.94381 49.97260 50.00442 50.02939 66.74266 66.76287 66.82289 189.32607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.387045 -0.023130 -0.035834 -0.129087 -0.021807 -0.121834 -0.029746 -0.208580 -0.243135 -0.158976 -0.163536 0.420094 -0.258701 -0.270419 -0.054583 -0.173892 -0.845380 0.286687 -0.423878 -0.023145 -0.368744 -0.097006 0.685051 0.072292 -0.366508 0.248250 0.392717 -0.492201 -0.205922 -0.225696 -0.241355 0.166070 0.164658 0.314543 0.139931 0.180848 0.162457 0.164573 0.161012 0.164922 0.163322 0.162480 0.170547 0.185076 0.390520 0.00000 -1.8469 2.4435 2.4030 3.8931 -170.2073 -175.6218 -190.9831 2.4467 21.7705 -2.6967 8.7301 3.3156 -12.0457 2.4467 21.7705 -2.6967 -36.1080 53.4261 30.6782 18.8617 0.2880 9.7125 -46.6617 3.6879 14.5395 19.2434 -10261.2275 -3289.9786 -1809.3796 -654.6524 547.4725 40.9029 -10.6015 62.1561 -24.3096 -2327.7581 -2132.1674 -856.8046 -6.7001 37.4398 -39.2577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON33 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum flupyrsulfuron-methyl-Na CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6064244 RMSD=4.993e-09 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.8149127911 0.9815533441 1.4235959819 0 1.3797701433 -1.0083939554 -2.1051973349 0 1.7211351787 -2.3684876512 -0.4470984439 0 0.9338420143 -3.1279173753 -2.3297452789 0 -3.0589644583 1.6960116332 1.214674888 0 -1.3446485498 0.6212924383 2.7564626043 0 -4.22323559 -0.7677315495 1.9807883671 0 -5.3597934617 -1.0441711008 0.0430140481 0 -1.3552126091 2.108919557 -1.3792886739 0 5.362256013 1.2427675892 -1.6342772744 0 3.3160787661 0.4738753322 2.5000907859 0 -0.6356619523 -0.8247120775 -0.1217282927 0 -0.522441608 1.8375329 0.7597278118 0 0.895545204 2.1891842987 -1.0746488728 0 3.1278945557 1.7407756783 -1.358394619 0 2.103209677 1.3735689428 0.7590839471 0 -1.8237029415 -0.5393635724 0.3691451872 0 -2.9842521702 -1.2646938471 0.0707542865 0 -0.5258505102 -1.8408296037 -0.9728810381 0 -2.8581683822 -2.2938876862 -0.8606756542 0 -1.6102391241 -2.5984291808 -1.3975212227 0 -4.3329476509 -0.9996873184 0.6720359949 0 0.8868694301 -2.0902324808 -1.4675451089 0 -0.4175018095 2.0424841527 -0.6180285864 0 2.0938696038 1.7475645687 -0.5199202133 0 4.2772185134 1.2840184851 -0.8528958296 0 3.2610493037 0.8983902199 1.2363525577 0 4.4121095609 0.8316183234 0.4598841602 0 -5.4055498399 -0.2816150239 2.6540613944 0 5.2340119346 1.6797560231 -2.9991437318 0 2.1081751438 0.5127594645 3.2885730066 0 -3.743499022 -2.8462353128 -1.1518191374 0 -1.4831331334 -3.3938900291 -2.1186296782 0 0.9447357857 2.372951892 -2.0678771237 0 5.344916431 0.4495429477 0.8441204955 0 -5.6520348285 0.7070977756 2.2654808789 0 -6.2391337365 -0.967035081 2.4997511174 0 -5.132058722 -0.2235232596 3.70422404 0 4.9326358919 2.7277513449 -3.043543431 0 4.5016575305 1.0709835339 -3.5322414394 0 6.2248956862 1.5493643207 -3.4291883148 0 2.3903217869 0.0968766392 4.2529861438 0 1.7580362206 1.5393119386 3.4104478862 0 1.3196462371 -0.0879487971 2.8335020249 0 0.3787995888 1.5904504651 1.2016941372 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8149,.9816,1.4236;1.3798,-1.0084,-2.1052;1.7211,-2.3685,-.4471;.9338,-3.1279,-2.3297;-3.059,1.696,1.2147;-1.3446,.6213,2.7565;-4.2232,-.7677,1.9808;-5.3598,-1.0442,.043;-1.3552,2.1089,-1.3793;5.3623,1.2428,-1.6343;3.3161,.4739,2.5001;-.6357,-.8247,-.1217;-.5224,1.8375,.7597;.8955,2.1892,-1.0746;3.1279,1.7408,-1.3584;2.1032,1.3736,.7591;-1.8237,-.5394,.3691;-2.9843,-1.2647,.0708;-.5259,-1.8408,-.9729;-2.8582,-2.2939,-.8607;-1.6102,-2.5984,-1.3975;-4.3329,-.9997,.672;.8869,-2.0902,-1.4675;-.4175,2.0425,-.618;2.0939,1.7476,-.5199;4.2772,1.284,-.8529;3.261,.8984,1.2364;4.4121,.8316,.4599;-5.4055,-.2816,2.6541;5.234,1.6798,-2.9991;2.1082,.5128,3.2886;-3.7435,-2.8462,-1.1518;-1.4831,-3.3939,-2.1186;.9447,2.373,-2.0679;5.3449,.4495,.8441;-5.652,.7071,2.2655;-6.2391,-.967,2.4998;-5.1321,-.2235,3.7042;4.9326,2.7278,-3.0435;4.5017,1.071,-3.5322;6.2249,1.5494,-3.4292;2.3903,.0969,4.253;1.758,1.5393,3.4104;1.3196,-.0879,2.8335;.3788,1.5904,1.2017; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flupyrsulfuron-methyl-Na CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1529 A 1343 A 1343 1966 1529 119 119 3680.3592281188 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573285040 0.000000 5.159290 0.000000 5.217845 2.171561 0.000000 6.207332 2.177534 2.177366 0.000000 1.449746 6.167473 6.490840 7.195534 0.000000 1.458585 5.806382 5.347955 6.716964 2.543818 0.000000 3.028280 6.938795 6.617598 7.123667 2.830634 3.288970 0.000000 4.309959 7.073741 7.220358 7.041437 3.764997 5.124252 2.263438 0.000000 3.055886 4.210073 5.511812 5.793755 3.130800 4.395177 5.271698 5.291653 0.000000 7.805804 4.598879 5.263869 6.260784 8.901624 8.040360 10.439945 11.090795 6.777877 0.000000 5.267224 5.211055 4.394178 6.478833 6.617181 4.670100 7.658494 9.143984 6.288395 4.676648 0.000000 2.653536 2.833700 2.836124 3.555761 3.743316 3.298117 4.158667 4.732095 3.271912 6.522062 4.916962 0.000000 1.686388 4.463799 4.917385 6.026716 2.580882 2.478349 4.687672 5.676079 2.311396 6.380805 4.429748 2.806659 0.000000 3.878941 3.394261 4.674162 5.463360 4.595908 4.706821 6.654394 7.129728 2.272699 4.600043 4.645431 3.512296 2.345055 0.000000 5.722520 3.342392 4.437959 5.427850 6.700740 6.179720 8.454695 9.042164 4.498246 2.305752 4.065509 4.719685 4.221464 2.294551 0.000000 3.993362 3.794894 3.950170 5.583159 5.192261 4.055018 6.789819 7.877477 4.132077 4.045574 2.304692 3.620730 2.666328 2.342276 2.380869 0.000000 1.850711 4.074874 4.071588 4.646361 2.690296 2.697388 2.899535 3.586799 3.207789 7.669922 5.655523 1.316747 2.737786 4.113858 5.718544 4.385431 0.000000 2.871091 4.883149 4.860782 4.958373 3.174888 3.668552 2.330296 2.385916 4.017171 8.880242 6.972694 2.397188 4.019827 5.319215 6.959429 5.772044 1.400720 0.000000 3.920539 2.367801 2.367238 2.372420 4.869426 4.543179 4.852459 5.003370 4.056295 6.679507 5.672725 1.330043 4.065993 4.274545 5.130923 4.499335 2.275801 2.732187 0.000000 4.127323 4.600158 4.598547 4.151279 4.501855 4.885970 3.502353 2.938805 4.681084 8.982303 7.554905 2.764788 5.014974 5.850990 7.235964 6.378803 2.379272 1.393807 2.378562 0.000000 4.562551 3.459649 3.471920 2.760751 5.231118 5.262388 4.646739 4.306973 4.714287 7.964078 6.992785 2.392388 5.051216 5.413358 6.424962 5.849566 2.721475 2.413005 1.389307 1.392220 0.000000 3.290996 6.352027 6.306980 6.424883 3.030558 3.987774 1.333669 1.205014 4.768467 10.214923 8.001298 3.785578 4.751575 6.368434 8.203472 6.860324 2.569037 1.500249 4.231697 2.489806 3.775207 0.000000 5.009410 1.349046 1.347122 1.349958 6.090940 5.493112 6.305013 6.511285 4.761050 5.582631 5.312047 2.393923 4.730142 4.297424 4.439677 4.293633 3.622958 4.246582 1.517456 3.799352 2.549258 5.745745 0.000000 2.691944 3.840536 4.905064 5.611520 3.233600 3.777112 5.397664 5.864355 1.209641 5.922661 5.111049 2.918000 1.396864 1.397897 3.634420 2.949216 3.101266 4.242647 3.900998 4.981953 4.854720 5.123455 4.416153 0.000000 4.431998 3.258581 4.133536 5.328363 5.437203 4.881248 7.244727 7.979209 3.572850 3.489837 3.498077 3.771672 2.913877 1.392384 1.331275 1.332596 4.622537 5.933795 4.465947 6.400948 5.777393 7.090284 4.133223 2.530531 0.000000 6.510604 3.901105 4.476498 5.729261 7.633097 6.713573 9.192234 9.954653 5.716803 1.337746 3.580872 5.396086 5.093493 3.507736 1.336077 2.707917 6.483776 7.751001 5.731365 7.982181 7.073343 9.037460 4.822637 4.761390 2.256714 0.000000 5.080095 4.282639 3.984700 5.860384 6.370184 4.857980 7.703549 8.917204 5.442135 3.574099 1.334270 4.471893 3.927335 3.549998 2.731310 1.339467 5.354801 6.711285 5.169589 7.213390 6.549388 7.847926 4.677570 4.275444 2.273301 2.355052 0.000000 6.302938 4.377256 4.278392 5.963078 7.558692 6.201514 8.912926 9.959039 6.186765 2.336094 2.343439 5.344315 5.044954 4.069890 2.404561 2.390450 6.385388 7.697539 5.794674 8.023067 7.175226 8.937265 4.967848 5.094432 2.678285 1.395082 1.390072 0.000000 4.000289 8.319815 8.047476 8.551471 3.389588 4.161328 1.444809 2.720506 6.195789 11.690134 8.755643 5.545430 5.650136 7.727349 9.644145 7.919094 4.256396 3.674589 6.276729 4.784534 6.015591 2.365275 7.736490 6.402237 8.392438 10.416619 8.860714 10.121272 0.000000 8.350776 4.783353 5.936456 6.484850 9.302150 8.804892 10.964919 11.353555 6.798970 1.438842 5.947621 7.000354 6.876828 4.773415 2.670489 4.901015 8.129034 9.253860 7.048140 9.265326 8.228720 10.591680 5.954516 6.143361 4.001455 2.382948 4.737356 3.655097 12.206801 0.000000 4.369042 5.651304 4.733564 6.796991 5.692141 3.495270 6.590654 8.290250 6.027579 5.946126 1.442999 4.576858 3.882039 4.828931 4.913467 2.671953 5.008961 6.280646 5.535112 7.053942 6.742817 7.114902 5.557681 4.897003 4.003694 4.738286 2.385254 3.662139 7.582196 7.118154 0.000000 5.000417 5.525801 5.530561 4.831602 5.167290 5.749165 3.789928 2.699531 5.505380 9.993372 8.613781 3.847895 5.997242 6.847053 8.264345 7.459377 3.364611 2.138321 3.375814 1.083357 2.161614 2.661510 4.702290 5.936899 7.455009 9.026642 8.293930 9.090553 4.881026 10.222177 8.077253 0.000000 5.639321 3.726525 3.756701 2.440713 6.285003 6.317230 5.586600 5.022189 5.553729 8.282062 7.702248 3.362514 6.047781 6.157818 6.942934 6.623576 3.801754 3.402975 2.154327 2.164065 1.081162 4.652039 2.782148 5.739472 6.464161 7.527720 7.224046 7.697892 6.917383 8.463878 7.576097 2.518710 0.000000 4.662835 3.409420 5.070598 5.507110 5.221399 5.619951 7.277604 7.475271 2.415291 4.580372 5.485990 4.063275 3.230268 1.011283 2.381007 3.214426 4.699459 5.765688 4.595388 6.139935 5.629556 6.836356 4.503750 2.016671 2.026768 3.710444 4.296228 4.559382 8.346829 4.443610 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6.299044 7.458123 3.948084 2.604516 2.522898 0.000000 C15H14F3N5O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,-1.503,-.2744;-1.597,2.2651,-.2472;-1.288,1.9937,1.8851;-.8427,3.9135,.9593;2.9374,-1.7872,-1.2744;1.8565,-2.2373,.9839;4.6731,-.581,.6085;5.3521,1.0612,-.7934;.6252,-.2834,-2.7555;-5.6948,.1801,-.3508;-2.6287,-2.1719,2.2832;.7618,.8038,.3275;.3823,-1.6775,-.928;-1.4672,-.6654,-1.9548;-3.5854,-.2569,-1.173;-2.0421,-1.481,.1642;1.9608,.3091,.1002;3.1294,1.0808,.0738;.6394,2.1147,.5159;2.9749,2.4579,.2239;1.7114,2.9962,.4522;4.5114,.5282,-.1142;-.7815,2.5767,.7813;-.0792,-.8308,-1.9386;-2.4017,-.817,-.9338;-4.4819,-.3602,-.1878;-2.9501,-1.5517,1.1465;-4.2203,-1.0004,1.0238;5.8734,-1.3463,.3613;-5.9723,.8682,-1.5836;-1.2964,-2.7099,2.4166;3.8513,3.0917,.1618;1.5633,4.06,.5761;-1.7811,-.0787,-2.7163;-4.952,-1.0576,1.8145;5.8394,-1.7379,-.656;6.7565,-.7216,.4965;5.849,-2.1566,1.085;-5.8835,.19,-2.4341;-5.2888,1.7082,-1.7192;-6.9965,1.2213,-1.4828;-1.264,-3.1312,3.4187;-1.118,-3.4908,1.6752;-.5424,-1.9291,2.3098;-.33,-1.8682,-.2034; 0.2387724 0.0983752 0.0858044 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1343 RedAO= T EigKep= 1.06D-06 NBF= 1343 NBsUse= 1341 1.00D-06 EigRej= 5.79D-07 NBFU= 1341 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1486 1486 1486 1486 1486 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.61062254190 -2078.69294520109 -0.082322659191 -2078.77017335608 -0.077228154993 -2078.77711283531 -0.006939479229 -2078.77751443092 -0.000401595607 -2078.77755453017 -0.000040099257 -2078.77756145654 -0.000006926370 -2078.77756210769 -0.000000651142 -2078.77756216256 -0.000000054875 -2078.77756217215 -0.000000009592 -2078.77756217284 -0.000000000687 -2078.77756217269 0.000000000147 -2078.77756217279 -0.000000000097 -2078.77756217 13 2.071521396783e+03 -1.225078416906e+04 4.420183310485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410876217 LenY= 1408536847 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.71841 1.72329 1.72793 1.74217 1.74692 1.75108 1.75783 1.76746 1.76845 1.78085 1.78767 1.79503 1.79711 1.80546 1.81239 1.81702 1.81713 1.82714 1.82937 1.84179 1.84875 1.85073 1.85616 1.86077 1.87263 1.88816 1.88885 1.89896 1.90675 1.91576 1.92197 1.92659 1.93109 1.93227 1.94154 1.94640 1.95268 1.95587 1.96292 1.96832 1.96933 1.97845 1.97967 1.98123 1.98660 1.99545 2.00317 2.01332 2.02014 2.02791 2.03161 2.03243 2.03820 2.04725 2.06182 2.06806 2.07203 2.07745 2.09081 2.09349 2.10273 2.10669 2.11373 2.11503 2.12477 2.13215 2.14202 2.15180 2.15693 2.16233 2.17126 2.17589 2.18510 2.18921 2.19243 2.20064 2.20595 2.21166 2.22310 2.22639 2.23569 2.24431 2.24916 2.25356 2.25541 2.26662 2.27424 2.27826 2.28442 2.29582 2.29934 2.31405 2.32319 2.33058 2.33820 2.36128 2.38223 2.39095 2.40212 2.40565 2.42045 2.42433 2.42766 2.45139 2.45690 2.47878 2.48079 2.49723 2.49773 2.50968 2.51889 2.53053 2.53314 2.54054 2.54719 2.56129 2.57535 2.59657 2.60107 2.61943 2.62180 2.63067 2.63616 2.65412 2.65789 2.67165 2.68212 2.69030 2.70824 2.71344 2.72153 2.73398 2.74224 2.74502 2.75636 2.76388 2.77733 2.78002 2.78945 2.79286 2.80092 2.80841 2.82255 2.82628 2.83499 2.84468 2.85771 2.86495 2.86841 2.87799 2.88378 2.88573 2.89024 2.90263 2.90496 2.90867 2.91558 2.92118 2.92393 2.93010 2.93106 2.94070 2.95018 2.95725 2.96254 2.96683 2.97144 2.98248 2.98381 2.98830 2.99889 3.00327 3.01165 3.01716 3.02139 3.02844 3.03331 3.03666 3.04691 3.05123 3.05927 3.06595 3.06994 3.07549 3.08415 3.08768 3.09375 3.10336 3.11349 3.11782 3.12359 3.13001 3.14459 3.15200 3.16096 3.16799 3.17169 3.18597 3.19447 3.19886 3.20915 3.22106 3.23608 3.24548 3.25463 3.26084 3.26948 3.27083 3.27761 3.29028 3.29221 3.29798 3.30618 3.30965 3.32140 3.32344 3.32483 3.33149 3.33635 3.34290 3.34927 3.36049 3.36403 3.37265 3.37804 3.38726 3.39769 3.40930 3.41187 3.42323 3.42896 3.43703 3.44446 3.45755 3.48249 3.48477 3.49078 3.49450 3.50094 3.50814 3.51384 3.52288 3.53190 3.53602 3.54039 3.54161 3.54417 3.54868 3.55620 3.55944 3.56800 3.57254 3.57735 3.58282 3.59312 3.59627 3.60338 3.60783 3.61890 3.62037 3.62964 3.63733 3.64306 3.64895 3.65364 3.65958 3.66403 3.67527 3.68180 3.68561 3.69121 3.69777 3.70585 3.70760 3.71525 3.72023 3.72529 3.73007 3.75069 3.75270 3.77103 3.77870 3.78037 3.79280 3.80641 3.81154 3.81926 3.82061 3.82767 3.83994 3.84553 3.84832 3.85634 3.86798 3.87530 3.88076 3.90125 3.91535 3.92403 3.92820 3.93935 3.95223 3.95372 3.95713 3.96350 3.96847 3.99432 3.99551 3.99975 4.01518 4.03850 4.04313 4.07258 4.08453 4.09548 4.10428 4.12324 4.13020 4.14980 4.15600 4.16122 4.17721 4.18352 4.19151 4.20368 4.21624 4.21960 4.22497 4.23239 4.24002 4.24620 4.25071 4.25782 4.26033 4.26264 4.27288 4.27634 4.27769 4.28535 4.29857 4.30429 4.31016 4.31795 4.33759 4.34130 4.34858 4.35809 4.35930 4.37473 4.37819 4.38354 4.39515 4.40673 4.40851 4.41650 4.42726 4.42761 4.44212 4.45672 4.46322 4.47043 4.47332 4.47582 4.49427 4.49776 4.50652 4.51347 4.52677 4.53728 4.54751 4.55516 4.56001 4.56331 4.56719 4.57182 4.58204 4.59038 4.60203 4.62590 4.64290 4.65152 4.66849 4.67118 4.68334 4.68873 4.69586 4.70146 4.70913 4.71272 4.72661 4.73210 4.74028 4.74496 4.75006 4.75836 4.76339 4.77763 4.79871 4.81470 4.82472 4.82739 4.85978 4.87860 4.88656 4.90118 4.91916 4.92815 4.95293 4.96016 4.97384 4.98961 4.99812 5.01174 5.01927 5.03307 5.04486 5.05522 5.06392 5.06900 5.07496 5.08507 5.09201 5.10168 5.10754 5.11388 5.11595 5.14330 5.14886 5.16376 5.17501 5.18754 5.19400 5.19968 5.20814 5.21244 5.22707 5.23217 5.23313 5.25068 5.25326 5.26338 5.28008 5.28294 5.28910 5.30813 5.33387 5.35246 5.35822 5.37154 5.38440 5.39057 5.41268 5.42893 5.43174 5.43872 5.44441 5.46837 5.48605 5.51256 5.52731 5.52877 5.54566 5.55715 5.56022 5.58277 5.60859 5.62007 5.63582 5.64794 5.65495 5.66724 5.67221 5.67577 5.67825 5.68653 5.70361 5.72715 5.74935 5.75179 5.76130 5.76735 5.77754 5.79136 5.81565 5.81860 5.83933 5.84900 5.85813 5.87325 5.88377 5.89882 5.91100 5.91647 5.93827 5.94535 5.96037 5.98226 5.98877 6.00445 6.03671 6.07225 6.09618 6.12547 6.13578 6.20461 6.26206 6.30860 6.34431 6.35076 6.36740 6.39366 6.40031 6.41754 6.45696 6.48108 6.49469 6.52183 6.52596 6.53834 6.56314 6.56853 6.57025 6.57805 6.58383 6.58998 6.59185 6.61430 6.63409 6.64249 6.65083 6.65659 6.71650 6.72135 6.73161 6.75660 6.78506 6.82422 6.82653 6.84303 6.87181 6.87535 6.88990 6.89963 6.94891 6.95223 6.97409 7.00540 7.04276 7.05633 7.07650 7.13932 7.14400 7.16880 7.17687 7.19340 7.20622 7.25554 7.26084 7.26355 7.27169 7.27852 7.30897 7.31751 7.32114 7.32321 7.33949 7.34242 7.35737 7.36226 7.37675 7.37832 7.38437 7.39193 7.39922 7.41456 7.42501 7.44969 7.45648 7.47085 7.47723 7.50554 7.51610 7.53419 7.56076 7.56214 7.57387 7.59414 7.64172 7.65811 7.66746 7.67772 7.68547 7.68848 7.69561 7.74968 7.85428 7.87837 7.88624 7.89439 7.92416 7.92940 7.93467 7.94517 7.95052 7.95331 7.96076 8.00195 8.00862 8.03585 8.07761 8.09707 8.10370 8.13827 8.14835 8.15180 8.17561 8.18867 8.24422 8.28360 8.29837 8.35179 8.35591 8.40672 8.47069 8.54118 8.60552 8.61328 8.81068 8.99318 9.09100 9.14254 9.17074 10.33679 10.35278 10.40130 10.45499 10.45765 10.48434 10.56233 10.56647 10.60031 10.66166 10.67279 10.71344 10.72361 10.73431 10.76116 10.94780 10.97920 11.11121 11.16226 11.17276 11.29428 11.45794 11.51815 11.52882 11.70833 14.36189 14.36388 14.38188 14.40278 14.40668 14.41496 14.41667 14.42889 14.43644 14.44841 14.45580 14.46860 14.47495 14.47947 14.48166 14.50537 14.52159 14.52554 14.53589 14.53737 14.55324 14.65728 14.68696 14.70685 14.78236 14.80964 14.88026 14.92491 15.00411 15.02688 15.08025 15.08560 15.10745 15.11340 15.19667 17.95475 18.04379 18.22338 19.27554 19.29873 19.31194 19.33758 19.34903 19.36300 19.37205 19.38311 19.40830 19.44063 19.46577 19.47760 19.62786 19.85538 19.86218 24.24863 24.29311 24.29576 24.29636 24.42313 24.62579 24.91627 25.10846 25.16993 25.18816 25.23136 25.23337 25.37352 25.58787 25.64816 35.94650 36.12847 36.31385 36.34976 36.40880 50.07045 50.20182 50.22021 50.26249 50.27320 50.49023 50.49444 66.98863 67.03242 67.05144 190.20527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.486899 -0.441479 -0.416211 -0.540915 -0.453937 -0.425254 -0.469556 -0.718108 -0.753722 -0.637660 -0.679824 -1.052101 -0.524924 -0.985762 -1.019505 -0.981107 -0.200249 0.734269 0.363689 -0.100693 -0.510986 0.878843 1.964325 1.457277 1.280919 0.907456 0.922467 -0.366292 -0.074371 -0.101856 -0.184858 0.160238 0.154825 0.249797 0.149740 0.165903 0.158977 0.156569 0.166639 0.171764 0.147293 0.148313 0.178608 0.223469 0.411091 -0.00000 -2.0751 2.2118 2.4875 3.9225 -169.4168 -174.6211 -189.3895 2.1761 20.8698 -2.6903 8.3923 3.1880 -11.5803 2.1761 20.8698 -2.6903 -45.2306 51.2817 31.3494 17.8756 -1.6868 11.9720 -44.8969 2.2295 14.6038 18.8994 -10247.8549 -3270.7096 -1800.0199 -640.8363 521.9609 34.1897 -8.4211 54.1858 -22.1393 -2321.2617 -2122.2910 -850.3881 -5.5440 33.6228 -38.6290 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON33 ALCAMI 2024-09-07T00:00:00.000 0 Single Point flupyrsulfuron-methyl-Na CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.7775622 RMSD=3.217e-09 Dipole=1.0246544,-1.1395485,-0.1818332 Quadrupole=-3.5062327,-0.5071637,4.0133964,13.8862492,-9.9728189,0.3062494 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.8149127911 0.9815533441 1.4235959819 0 1.3797701433 -1.0083939554 -2.1051973349 0 1.7211351787 -2.3684876512 -0.4470984439 0 0.9338420143 -3.1279173753 -2.3297452789 0 -3.0589644583 1.6960116332 1.214674888 0 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